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

• ChemBase ID: 254565
• Molecular Formular: C10H9ClN2O5
• Molecular Mass: 272.64186
• Monoisotopic Mass: 272.01999908
• SMILES: [N+](=O)(c1cc(C(=O)NCC(=O)OC)ccc1Cl)[O-]
• Canonical SMILES: COC(=O)CNC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)6-2-3-7(11)8(4-6)13(16)17/h2-4H,5H2,1H3,(H,12,15)
• InChIKey: XNJVTNSOVUSNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01213537
• PubChem SID: 164310475
• PubChem CID: 721217

CALCULATED PROPERTIES

• Acid pKa: 13.71151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2154684
• LogD (pH = 7.4): 1.2154682
• Log P: 1.2154684
• Molar Refractivity: 63.0163 cm^3
• Polarizability: 23.488237 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%