phenyl N-(4-methoxy-2-nitrophenyl)carbamate

• ChemBase ID: 253475
• Molecular Formular: C14H12N2O5
• Molecular Mass: 288.25548
• Monoisotopic Mass: 288.07462149
• SMILES: c1([N+](=O)[O-])c(NC(=O)Oc2ccccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])NC(=O)Oc1ccccc1
• InChI: InChI=1S/C14H12N2O5/c1-20-11-7-8-12(13(9-11)16(18)19)15-14(17)21-10-5-3-2-4-6-10/h2-9H,1H3,(H,15,17)
• InChIKey: AVIQJJIORLWADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(4-methoxy-2-nitrophenyl)carbamate
• IUPAC Traditional name: phenyl N-(4-methoxy-2-nitrophenyl)carbamate
• Synonyms: phenyl 4-methoxy-2-nitrophenylcarbamate

Database IDs

• MDL Number: MFCD09040532
• PubChem SID: 164309385
• PubChem CID: 16227844

CALCULATED PROPERTIES

• Acid pKa: 11.752713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2705185
• LogD (pH = 7.4): 3.2705004
• Log P: 3.2705188
• Molar Refractivity: 76.1101 cm^3
• Polarizability: 28.074549 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 48°C
• Hydrophobicity(logP): 3.517

Product Information

• Purity: 95%