2-(4-nitrophenyl)acetohydrazide

• ChemBase ID: 25805
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: [N+](=O)(c1ccc(CC(=O)NN)cc1)[O-]
• Canonical SMILES: NNC(=O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O3/c9-10-8(12)5-6-1-3-7(4-2-6)11(13)14/h1-4H,5,9H2,(H,10,12)
• InChIKey: JFONGQRKKZPXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)acetohydrazide
• IUPAC Traditional name: 2-(4-nitrophenyl)acetohydrazide
• Synonyms: 2-(4-Nitrophenyl)acetohydrazide

Database IDs

• CAS Number: 6144-81-6
• MDL Number: MFCD01001352
• PubChem SID: 160989112
• PubChem CID: 287331

CALCULATED PROPERTIES

• Acid pKa: 11.604729
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4457862
• LogD (pH = 7.4): 0.44752055
• Log P: 0.44755998
• Molar Refractivity: 49.9924 cm^3
• Polarizability: 18.57521 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false