phenyl N-(4-nitrophenyl)carbamate

• ChemBase ID: 253393
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: [N+](=O)(c1ccc(NC(=O)Oc2ccccc2)cc1)[O-]
• Canonical SMILES: O=C(Oc1ccccc1)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N2O4/c16-13(19-12-4-2-1-3-5-12)14-10-6-8-11(9-7-10)15(17)18/h1-9H,(H,14,16)
• InChIKey: SMRCVOHHIZIIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(4-nitrophenyl)carbamate
• IUPAC Traditional name: phenyl N-(4-nitrophenyl)carbamate
• Synonyms: phenyl 4-nitrophenylcarbamate

Database IDs

• MDL Number: MFCD00430090
• PubChem SID: 164309303
• PubChem CID: 11322856

CALCULATED PROPERTIES

• Acid pKa: 12.48835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.42819
• LogD (pH = 7.4): 3.4281867
• Log P: 3.42819
• Molar Refractivity: 69.6469 cm^3
• Polarizability: 25.525795 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%