methyl 6-nitro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

• ChemBase ID: 88633
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: n1c2c(cc(c1)[N+](=O)[O-])[nH]c(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cn2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4/c1-16-9(13)8-3-6-7(11-8)2-5(4-10-6)12(14)15/h2-4,11H,1H3
• InChIKey: TYYAFXWRCBCFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-nitro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-nitro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• Synonyms: Methyl 6-nitro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate; Methyl 6-nitro-4-azaindole-2-carboxylate

Database IDs

• CAS Number: 1083196-32-0
• PubChem SID: 162075555
• PubChem CID: 45356739

CALCULATED PROPERTIES

• Acid pKa: 8.849986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1034675
• LogD (pH = 7.4): 1.0903893
• Log P: 1.103648
• Molar Refractivity: 53.8431 cm^3
• Polarizability: 21.01554 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant