methyl 2-[(4-chloro-3-nitrophenyl)formamido]propanoate

• ChemBase ID: 254563
• Molecular Formular: C11H11ClN2O5
• Molecular Mass: 286.66844
• Monoisotopic Mass: 286.03564914
• SMILES: [N+](=O)(c1cc(C(=O)NC(C(=O)OC)C)ccc1Cl)[O-]
• Canonical SMILES: COC(=O)C(NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C11H11ClN2O5/c1-6(11(16)19-2)13-10(15)7-3-4-8(12)9(5-7)14(17)18/h3-6H,1-2H3,(H,13,15)
• InChIKey: PISQBNDMQJLRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-chloro-3-nitrophenyl)formamido]propanoate
• IUPAC Traditional name: methyl 2-[(4-chloro-3-nitrophenyl)formamido]propanoate
• Synonyms: methyl 2-[(4-chloro-3-nitrobenzoyl)amino]propanoate

Database IDs

• MDL Number: MFCD11099395
• PubChem SID: 164310473
• PubChem CID: 42899399

CALCULATED PROPERTIES

• Acid pKa: 13.823692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7842326
• LogD (pH = 7.4): 1.7842325
• Log P: 1.7842326
• Molar Refractivity: 67.5102 cm^3
• Polarizability: 25.297224 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%