2-chloro-N-(2-methyl-3-nitrophenyl)propanamide

• ChemBase ID: 253675
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: [N+](=O)(c1c(c(NC(=O)C(Cl)C)ccc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)NC(=O)C(Cl)C
• InChI: InChI=1S/C10H11ClN2O3/c1-6-8(12-10(14)7(2)11)4-3-5-9(6)13(15)16/h3-5,7H,1-2H3,(H,12,14)
• InChIKey: ROIXQTBBMRWRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methyl-3-nitrophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-3-nitrophenyl)propanamide
• Synonyms: 2-chloro-N-(2-methyl-3-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD11643876
• PubChem SID: 164309585
• PubChem CID: 43237201

CALCULATED PROPERTIES

• Acid pKa: 12.929726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.77047
• LogD (pH = 7.4): 2.7704687
• Log P: 2.77047
• Molar Refractivity: 62.534 cm^3
• Polarizability: 22.608479 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.367

Product Information

• Purity: 95%