3-chloro-N-(2-methoxy-4-nitrophenyl)propanamide

• ChemBase ID: 253673
• Molecular Formular: C10H11ClN2O4
• Molecular Mass: 258.65834
• Monoisotopic Mass: 258.04073452
• SMILES: [N+](=O)(c1cc(c(NC(=O)CCCl)cc1)OC)[O-]
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C10H11ClN2O4/c1-17-9-6-7(13(15)16)2-3-8(9)12-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,12,14)
• InChIKey: KOQBHLMOVWSUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methoxy-4-nitrophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-methoxy-4-nitrophenyl)propanamide
• Synonyms: 3-chloro-N-(2-methoxy-4-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD03397163
• PubChem SID: 164309583
• PubChem CID: 4207478

CALCULATED PROPERTIES

• Acid pKa: 12.024151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7676256
• LogD (pH = 7.4): 1.7676158
• Log P: 1.7676257
• Molar Refractivity: 64.1615 cm^3
• Polarizability: 23.41518 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.522

Product Information

• Purity: 95%