5-chloro-N-methyl-2-nitrobenzamide

• ChemBase ID: 261810
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: c1(c([N+](=O)[O-])ccc(c1)Cl)C(=O)NC
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(=O)NC)Cl
• InChI: InChI=1S/C8H7ClN2O3/c1-10-8(12)6-4-5(9)2-3-7(6)11(13)14/h2-4H,1H3,(H,10,12)
• InChIKey: CKCQLHDNVOCCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09812290
• PubChem SID: 164317720
• PubChem CID: 20115620

CALCULATED PROPERTIES

• Acid pKa: 12.183587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.591591
• LogD (pH = 7.4): 1.5915847
• Log P: 1.591591
• Molar Refractivity: 52.1626 cm^3
• Polarizability: 18.904749 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%