N-(3-chloro-2-methylphenyl)-3-(hydrazinecarbonyl)propanamide

• ChemBase ID: 21608
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: c1(c(NC(=O)CCC(=O)NN)cccc1Cl)C
• Canonical SMILES: Cc1c(NC(=O)CCC(=O)NN)cccc1Cl
• InChI: InChI=1S/C11H14ClN3O2/c1-7-8(12)3-2-4-9(7)14-10(16)5-6-11(17)15-13/h2-4H,5-6,13H2,1H3,(H,14,16)(H,15,17)
• InChIKey: WTGANYGATQEHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-2-methylphenyl)-3-(hydrazinecarbonyl)propanamide
• IUPAC Traditional name: N-(3-chloro-2-methylphenyl)-3-(hydrazinecarbonyl)propanamide
• Synonyms: N-(3-Chloro-2-methylphenyl)-4-hydrazino-4-oxobutanamide

Database IDs

• MDL Number: MFCD01990160
• PubChem SID: 160984915
• PubChem CID: 730567

CALCULATED PROPERTIES

• Acid pKa: 12.016791
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0485871
• LogD (pH = 7.4): 1.049841
• Log P: 1.0498667
• Molar Refractivity: 67.9666 cm^3
• Polarizability: 25.21012 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false