3-chloro-N-(2-methoxy-5-nitrophenyl)propanamide

• ChemBase ID: 253663
• Molecular Formular: C10H11ClN2O4
• Molecular Mass: 258.65834
• Monoisotopic Mass: 258.04073452
• SMILES: [N+](=O)(c1cc(NC(=O)CCCl)c(cc1)OC)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(NC(=O)CCCl)c(cc1)OC
• InChI: InChI=1S/C10H11ClN2O4/c1-17-9-3-2-7(13(15)16)6-8(9)12-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,12,14)
• InChIKey: KMVOIWUCWRTKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methoxy-5-nitrophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-methoxy-5-nitrophenyl)propanamide
• Synonyms: 3-chloro-N-(2-methoxy-5-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD01213660
• PubChem SID: 164309573
• PubChem CID: 4592610

CALCULATED PROPERTIES

• Acid pKa: 12.083409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7676256
• LogD (pH = 7.4): 1.7676171
• Log P: 1.7676257
• Molar Refractivity: 64.1615 cm^3
• Polarizability: 23.414793 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.522

Product Information

• Purity: 95%