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

• ChemBase ID: 233629
• Molecular Formular: C10H11ClN2O4
• Molecular Mass: 258.65834
• Monoisotopic Mass: 258.04073452
• SMILES: [N+](=O)(c1cc(c(NC(=O)C(Cl)C)cc1)OC)[O-]
• Canonical SMILES: COc1cc(ccc1NC(=O)C(Cl)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H11ClN2O4/c1-6(11)10(14)12-8-4-3-7(13(15)16)5-9(8)17-2/h3-6H,1-2H3,(H,12,14)
• InChIKey: SYSSICKCUZXGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263136
• PubChem SID: 164289539
• PubChem CID: 3856913

CALCULATED PROPERTIES

• Acid pKa: 11.532215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0993767
• LogD (pH = 7.4): 2.0993466
• Log P: 2.0993772
• Molar Refractivity: 63.956 cm^3
• Polarizability: 23.418442 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.072

Product Information

• Purity: 95%