ethyl N-(4-nitrophenyl)carbamate

• ChemBase ID: 59361
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1c(ccc(c1)NC(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c1-2-15-9(12)10-7-3-5-8(6-4-7)11(13)14/h3-6H,2H2,1H3,(H,10,12)
• InChIKey: SBPHMRSYBPXBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-nitrophenyl)carbamate
• IUPAC Traditional name: ethyl N-(4-nitrophenyl)carbamate
• Synonyms: Ethyl (4-nitrophenyl)carbamate

Database IDs

• MDL Number: MFCD00024618
• PubChem SID: 162064124
• PubChem CID: 230135

CALCULATED PROPERTIES

• Acid pKa: 12.65282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1270394
• LogD (pH = 7.4): 2.127037
• Log P: 2.1270394
• Molar Refractivity: 54.6179 cm^3
• Polarizability: 19.700394 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false