N'-[(2-nitrophenyl)methylidene]carbohydrazide

• ChemBase ID: 85168
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: [N+](=O)(c1ccccc1/C=N/NC=O)[O-]
• Canonical SMILES: O=CN/N=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O3/c12-6-10-9-5-7-3-1-2-4-8(7)11(13)14/h1-6H,(H,10,12)
• InChIKey: KHKHDOACOYRTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(2-nitrophenyl)methylidene]carbohydrazide
• IUPAC Traditional name: N'-[(2-nitrophenyl)methylidene]carbohydrazide
• Synonyms: N'-(2-nitrobenzylidene)formic hydrazide

Database IDs

• MDL Number: MFCD00832014
• PubChem SID: 162072284
• PubChem CID: 9582839

CALCULATED PROPERTIES

• Acid pKa: 12.020391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0002439
• LogD (pH = 7.4): 1.0002365
• Log P: 1.0002458
• Molar Refractivity: 50.3992 cm^3
• Polarizability: 17.890985 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true