ethyl 2-(6-nitro-1H-1,3-benzodiazol-2-yl)acetate

• ChemBase ID: 798523
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: C(C(=O)OCC)c1[nH]c2c(n1)ccc(c2)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)Cc1nc2c([nH]1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O4/c1-2-18-11(15)6-10-12-8-4-3-7(14(16)17)5-9(8)13-10/h3-5H,2,6H2,1H3,(H,12,13)
• InChIKey: DDGNMYWCSRXDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-nitro-1H-1,3-benzodiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-nitro-3H-1,3-benzodiazol-2-yl)acetate
• Synonyms: 6-nitro-1h-benzimidazole-2-acetic acid ethyl ester

Database IDs

• CAS Number: 157688-27-2

CALCULATED PROPERTIES

• Acid pKa: 7.640592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6823223
• LogD (pH = 7.4): 1.5493492
• Log P: 1.7174834
• Molar Refractivity: 61.5915 cm^3
• Polarizability: 24.681454 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%