1-(hydrazinecarbonyl)-N-(3-methylphenyl)formamide

• ChemBase ID: 60452
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: C(=O)(C(=O)Nc1cc(ccc1)C)NN
• Canonical SMILES: NNC(=O)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C9H11N3O2/c1-6-3-2-4-7(5-6)11-8(13)9(14)12-10/h2-5H,10H2,1H3,(H,11,13)(H,12,14)
• InChIKey: NXKYTZKCZIICBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydrazinecarbonyl)-N-(3-methylphenyl)formamide
• IUPAC Traditional name: 1-(hydrazinecarbonyl)-N-(3-methylphenyl)formamide
• Synonyms: 2-Hydrazino-N-(3-methylphenyl)-2-oxoacetamide

Database IDs

• MDL Number: MFCD00966771
• PubChem SID: 162026193
• PubChem CID: 3843225

CALCULATED PROPERTIES

• Acid pKa: 10.004293
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.58030087
• LogD (pH = 7.4): 0.5795902
• Log P: 0.5805534
• Molar Refractivity: 54.0634 cm^3
• Polarizability: 19.630278 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false