ethyl 5-nitro-1H-1,3-benzodiazole-2-carboxylate

• ChemBase ID: 810750
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: c12[nH]c(nc1cc(cc2)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2c([nH]1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O4/c1-2-17-10(14)9-11-7-4-3-6(13(15)16)5-8(7)12-9/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: UTHOELAKGYBOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitro-1H-1,3-benzodiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-nitro-1H-1,3-benzodiazole-2-carboxylate
• Synonyms: 5-NITRO-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 29039-60-9

CALCULATED PROPERTIES

• Acid pKa: 6.5459642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7046663
• LogD (pH = 7.4): 1.0995312
• Log P: 1.737318
• Molar Refractivity: 57.5401 cm^3
• Polarizability: 22.843618 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%