ethyl [(2-nitrophenyl)carbamoyl]formate

• ChemBase ID: 816243
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: O(C(=O)C(=O)Nc1c(cccc1)[N+](=O)[O-])CC
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O5/c1-2-17-10(14)9(13)11-7-5-3-4-6-8(7)12(15)16/h3-6H,2H2,1H3,(H,11,13)
• InChIKey: MNCRNVWKPACLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(2-nitrophenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(2-nitrophenyl)carbamoyl]formate
• Synonyms: ETHYL [(2-NITROPHENYL)AMINO](OXO)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 9.228535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8464928
• LogD (pH = 7.4): 1.8404928
• Log P: 1.8465699
• Molar Refractivity: 58.5541 cm^3
• Polarizability: 21.675499 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%