2-methyl-3-nitrobenzamide

• ChemBase ID: 266452
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: [N+](=O)(c1c(c(C(=O)N)ccc1)C)[O-]
• Canonical SMILES: NC(=O)c1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O3/c1-5-6(8(9)11)3-2-4-7(5)10(12)13/h2-4H,1H3,(H2,9,11)
• InChIKey: RRDXGSJTLUNXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-nitrobenzamide
• IUPAC Traditional name: 2-methyl-3-nitrobenzamide
• Synonyms: 2-methyl-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00463807
• PubChem SID: 164322362
• PubChem CID: 3830592

CALCULATED PROPERTIES

• Acid pKa: 13.856903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2772915
• LogD (pH = 7.4): 1.2772918
• Log P: 1.2772917
• Molar Refractivity: 47.5023 cm^3
• Polarizability: 16.869335 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.837

Product Information

• Purity: 95%