(4,5-dichloro-1H-imidazol-1-yl)methyl N-phenylcarbamate

• ChemBase ID: 82648
• Molecular Formular: C11H9Cl2N3O2
• Molecular Mass: 286.11406
• Monoisotopic Mass: 285.0071819
• SMILES: n1(c(c(Cl)nc1)Cl)COC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)OCn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H9Cl2N3O2/c12-9-10(13)16(6-14-9)7-18-11(17)15-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,17)
• InChIKey: GHLABVFZTSBWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dichloro-1H-imidazol-1-yl)methyl N-phenylcarbamate
• IUPAC Traditional name: (4,5-dichloroimidazol-1-yl)methyl N-phenylcarbamate
• Synonyms: (4,5-dichloro-1H-imidazol-1-yl)methyl N-phenylcarbamate

Database IDs

• MDL Number: MFCD00110942
• PubChem SID: 162069767
• PubChem CID: 571755

CALCULATED PROPERTIES

• Acid pKa: 12.977865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9895473
• LogD (pH = 7.4): 2.9905386
• Log P: 2.9905524
• Molar Refractivity: 69.9666 cm^3
• Polarizability: 26.307394 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true