2-Amino-4-nitro­phenol monohydrate

The title compound, C6H6N2O3·H2O, crystallizes with two formula units in the asymmetric unit. The mol­ecules are essentially planar with the nitro groups twisted slightly out of the ring planes [maximum deviations from the ring plane of 0.13 (2) and 0.22 (2) Å in the two mol­ecules]. The respective O—N—C—C torsion angles are 6.0 (4) and 12.5 (4)°. In the crystal structure, mol­ecules are linked by inter­molecular N—H⋯O, C—H⋯O, O—H⋯O and O—H⋯N inter­actions into a three-dimensional network

2-[(E)-(2-Morpholinoeth­yl)iminiometh­yl]-4-nitro-1-oxocyclo­hexa­dienide

The mol­ecule of the title compound, C13H17N3O4, exists as a zwitterion, with the H atom of the phenol group being transferred to the imine N atom. The C=O, CAr—CAr and C—N bond lengths are in agreement with the oxocyclo­hexa­dienide–iminium zwitterionic form. A strong intra­molecular N+—H⋯O hydrogen bond generates an S(6) ring motif. The morpholine ring adopts a chair conformation. In the crystal, mol­ecules are linked into centrosymmetric dimers by inter­molecular N—H⋯O hydrogen bonds. In addition, C—H⋯O hydrogen bonds and very weak C—H⋯π inter­actions are observed

4-(4-Meth­oxy­pheneth­yl)-3-methyl-1H-1,2,4-triazol-5(4H)-one

The dihedral angle between the two rings in the title compound, C12H15N3O2, is 49.03 (1)°. The crystal structure is stabilized by inter­molecular N—H⋯O and C—H⋯O hydrogen bonds and π–π stacking inter­actions between the triazole rings with a centroid–centroid distance of 3.394 Å

4-(2,3-Dihydroxybenzyl­ideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one

All the non-H atoms of the title compound, C10H10N4O3, are almost coplanar, the maximum deviation from planarity being 0.065 (3) Å. The dihedral angle between the aromatic rings is 1.66 (6)°. The mol­ecule adopts the enol–imine tautomeric form with an intra­molecular hydrogen-bonding inter­action between the Schiff base N atom and the hydr­oxy group. In the crystal, inter­molecular N—H⋯O and O—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network

2-[(2,4-Dimethyl­phen­yl)imino­meth­yl]-6-methyl­phenol

The title compound, C16H17NO, is a Schiff base which adopts the phenol–imine tautomeric form in the solid state. The mol­ecule is almost planar, with a dihedral angle of 4.61 (4)° between the aromatic rings. The molecular structure is stabilized by an intramolecular O—H⋯N hydrogen bond which generates a six membered ring

1-Benzoyl­methyl-3-(2-thienylmeth­yl)-4-(2-thienylmethyl­eneamino)-1H-1,2,4-triazol-5(4H)-one

In the title compound, C20H16N4O2S2, one of the thio­phene rings is disordered [occupancy ratio 0.710 (4):0.290 (4)] and the disorder is of the flip type. An intra­molecular C—H⋯O hydrogen bond generates a six-membered ring with an S(6) motif

Molecular structure, spectroscopic and DFT studies of 2-(4 ethoxyphenyl) isoindoline-1,3-dione

1181-11912-(4-Ethoxyphenyl)isoindoline-1,3-dione molecule has been characterized by experimental FT-IR and UV-visible spectroscopic methods. Density fuctional theory calculations of the molecular structure and vibrational spectra have been performed using the B3LYP/6-311++G(d,p) level of theory for the 2-(4-ethoxyphenyl)isoindoline-1,3-dione. The theoretical results are compared with the experimental observations. Using the TD-DFT methodology, the electronic absorption spectra of the investigated molecule have been calculated. The enthalpy, entropy and heat capacity properties based on the vibrational calculations are calculated at different temperatures. Besides, the frontier orbitals, atomic charges, reactivity descriptors, molecular electrostatic potential, interaction energies and nonlinear optical properties are predicted by the density functional theory calculations