2-chloro-N'-(3-methyl-4-nitrobenzoyl)acetohydrazide

• ChemBase ID: 84634
• Molecular Formular: C10H10ClN3O4
• Molecular Mass: 271.6571
• Monoisotopic Mass: 271.0359835
• SMILES: [N+](=O)(c1c(cc(cc1)C(=O)NNC(=O)CCl)C)[O-]
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H10ClN3O4/c1-6-4-7(2-3-8(6)14(17)18)10(16)13-12-9(15)5-11/h2-4H,5H2,1H3,(H,12,15)(H,13,16)
• InChIKey: QKXHBCTZGGCIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-(3-methyl-4-nitrobenzoyl)acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-(3-methyl-4-nitrobenzoyl)acetohydrazide
• Synonyms: N'1-(2-chloroacetyl)-3-methyl-4-nitrobenzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00277915
• PubChem SID: 162071750
• PubChem CID: 3395722

CALCULATED PROPERTIES

• Acid pKa: 7.1573243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2168187
• LogD (pH = 7.4): 0.8650491
• Log P: 1.2251861
• Molar Refractivity: 65.1214 cm^3
• Polarizability: 23.743774 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true