2-chloro-N-methyl-5-nitrobenzamide

• ChemBase ID: 85122
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)NC)Cl)[O-]
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H7ClN2O3/c1-10-8(12)6-4-5(11(13)14)2-3-7(6)9/h2-4H,1H3,(H,10,12)
• InChIKey: QGEACCYXLCMQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-5-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-methyl-5-nitrobenzamide
• Synonyms: N1-methyl-2-chloro-5-nitrobenzamide

Database IDs

• MDL Number: MFCD00277124
• PubChem SID: 162072238
• PubChem CID: 2795145

CALCULATED PROPERTIES

• Log P: 1.591591
• Molar Refractivity: 52.1626 cm^3
• Polarizability: 18.915585 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.524501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.591591
• LogD (pH = 7.4): 1.5915881