2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3-phenyl-quinazolin-4-one hydrate

Systemtic Name: 2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3-phenyl-quinazolin-4-one hydrate Openeye Name: 2-[(2E)-2-[(4-nitrophenyl)methylene]hydrazino]-3-phenyl-quinazolin-4-one hydrate CAS Name: 2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3-phenyl-4-quinazolinone hydrate IUPAC Name: 2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3-phenylquinazolin-4-one hydrate Traditional Name: 2-[(N'E)-N'-(4-nitrobenzylidene)hydrazino]-3-phenyl-quinazolin-4-one hydrate Formula: C63H47N15O10 MolecularWeight: 1174.14178

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2NN=CC4=CC=C(C=C4)[N+](=O)[O-].C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2NN=CC4=CC=C(C=C4)[N+](=O)[O-].C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2NN=CC4=CC=C(C=C4)[N+](=O)[O-].O

Isomeric SMILES

C1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)N/N=C/C4=CC=C(C=C4)[N+](=O)[O-].C1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)N/N=C/C4=CC=C(C=C4)[N+](=O)[O-].C1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)N/N=C/C4=CC=C(C=C4)[N+](=O)[O-].O

InChI

InChI=1S/3C21H15N5O3.H2O/c3*27-20-18-8-4-5-9-19(18)23-21(25(20)16-6-2-1-3-7-16)24-22-14-15-10-12-17(13-11-15)26(28)29;/h3*1-14H,(H,23,24);1H2/b3*22-14+;