phenyl N-(3-nitrophenyl)carbamate

• ChemBase ID: 253484
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: [N+](=O)(c1cc(NC(=O)Oc2ccccc2)ccc1)[O-]
• Canonical SMILES: O=C(Oc1ccccc1)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N2O4/c16-13(19-12-7-2-1-3-8-12)14-10-5-4-6-11(9-10)15(17)18/h1-9H,(H,14,16)
• InChIKey: JRBQTHUEPKJNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(3-nitrophenyl)carbamate
• IUPAC Traditional name: phenyl N-(3-nitrophenyl)carbamate
• Synonyms: phenyl 3-nitrophenylcarbamate

Database IDs

• MDL Number: MFCD00024351
• PubChem SID: 164309394
• PubChem CID: 37107

CALCULATED PROPERTIES

• Acid pKa: 12.575223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.42819
• LogD (pH = 7.4): 3.4281871
• Log P: 3.42819
• Molar Refractivity: 69.6469 cm^3
• Polarizability: 25.525936 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%