phenyl N-(2-nitrophenyl)carbamate

• ChemBase ID: 253486
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: [N+](=O)(c1c(NC(=O)Oc2ccccc2)cccc1)[O-]
• Canonical SMILES: O=C(Nc1ccccc1[N+](=O)[O-])Oc1ccccc1
• InChI: InChI=1S/C13H10N2O4/c16-13(19-10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)15(17)18/h1-9H,(H,14,16)
• InChIKey: WAECYDDRTDAXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(2-nitrophenyl)carbamate
• IUPAC Traditional name: phenyl N-(2-nitrophenyl)carbamate
• Synonyms: phenyl 2-nitrophenylcarbamate

Database IDs

• MDL Number: MFCD09040537
• PubChem SID: 164309396
• PubChem CID: 298756

CALCULATED PROPERTIES

• Acid pKa: 11.653326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4281898
• LogD (pH = 7.4): 3.4281669
• Log P: 3.42819
• Molar Refractivity: 69.6469 cm^3
• Polarizability: 25.528664 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.463

Product Information

• Purity: 95%