2-chloro-N'-(3-nitrobenzoyl)acetohydrazide

• ChemBase ID: 86301
• Molecular Formular: C9H8ClN3O4
• Molecular Mass: 257.63052
• Monoisotopic Mass: 257.02033343
• SMILES: [N+](=O)(c1cccc(c1)C(=O)NNC(=O)CCl)[O-]
• Canonical SMILES: ClCC(=O)NNC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8ClN3O4/c10-5-8(14)11-12-9(15)6-2-1-3-7(4-6)13(16)17/h1-4H,5H2,(H,11,14)(H,12,15)
• InChIKey: NKMWKOXDTKJWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-(3-nitrobenzoyl)acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-(3-nitrobenzoyl)acetohydrazide
• Synonyms: N'-(2-chloroacetyl)-3-nitrobenzohydrazide

Database IDs

• MDL Number: MFCD00429591
• PubChem SID: 162073417
• PubChem CID: 4265144

CALCULATED PROPERTIES

• Acid pKa: 6.9730525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6990557
• LogD (pH = 7.4): 0.2623224
• Log P: 0.71176475
• Molar Refractivity: 60.0802 cm^3
• Polarizability: 22.003866 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true