propan-2-yl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate

• ChemBase ID: 124853
• Molecular Formular: C9H13N3O4
• Molecular Mass: 227.21722
• Monoisotopic Mass: 227.09060591
• SMILES: c1(nc(n(c1)CC(=O)OC(C)C)C)[N+](=O)[O-]
• Canonical SMILES: CC(OC(=O)Cn1cc(nc1C)[N+](=O)[O-])C
• InChI: InChI=1S/C9H13N3O4/c1-6(2)16-9(13)5-11-4-8(12(14)15)10-7(11)3/h4,6H,5H2,1-3H3
• InChIKey: YLVHIQDMYCQABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: isopropyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate
• Synonyms: isopropyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate

Database IDs

• PubChem SID: 162219206
• PubChem CID: 845029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1332167
• LogD (pH = 7.4): 1.1332186
• Log P: 1.1332186
• Molar Refractivity: 56.0095 cm^3
• Polarizability: 20.914515 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true