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

• ChemBase ID: 82645
• Molecular Formular: C11H7Cl2N3O4
• Molecular Mass: 316.09698
• Monoisotopic Mass: 314.98136108
• SMILES: n1(c(c(Cl)nc1)Cl)COC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])OCn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H7Cl2N3O4/c12-9-10(13)15(5-14-9)6-20-11(17)7-1-3-8(4-2-7)16(18)19/h1-5H,6H2
• InChIKey: RXUILJMHYPJIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00108716
• PubChem SID: 162069764
• PubChem CID: 2778884

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0760062
• LogD (pH = 7.4): 3.0769994
• Log P: 3.077012
• Molar Refractivity: 72.83 cm^3
• Polarizability: 27.168852 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true