2-methyl-6-nitrobenzamide

• ChemBase ID: 266525
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: [N+](=O)(c1c(C(=O)N)c(ccc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C(=O)N)C
• InChI: InChI=1S/C8H8N2O3/c1-5-3-2-4-6(10(12)13)7(5)8(9)11/h2-4H,1H3,(H2,9,11)
• InChIKey: DOQGEYYGGHYOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitrobenzamide
• IUPAC Traditional name: 2-nitro-6-methylbenzamide
• Synonyms: 2-methyl-6-nitrobenzamide

Database IDs

• MDL Number: MFCD11646084
• PubChem SID: 164322435
• PubChem CID: 11435293

CALCULATED PROPERTIES

• Acid pKa: 12.587782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2772917
• LogD (pH = 7.4): 1.2772942
• Log P: 1.2772917
• Molar Refractivity: 47.5023 cm^3
• Polarizability: 16.871386 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.017

Product Information

• Purity: 95%