5-nitro-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 63337
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: [N+](=O)(c1cc2cc[nH]c2nc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2cc[nH]c2nc1
• InChI: InChI=1S/C7H5N3O2/c11-10(12)6-3-5-1-2-8-7(5)9-4-6/h1-4H,(H,8,9)
• InChIKey: INMIPMLIYKQQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-nitro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Nitro-7-azaindole

Database IDs

• CAS Number: 101083-92-5
• MDL Number: MFCD06659682
• PubChem SID: 162029076
• PubChem CID: 11521140

CALCULATED PROPERTIES

• Acid pKa: 13.497826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1617814
• LogD (pH = 7.4): 1.1617813
• Log P: 1.1617817
• Molar Refractivity: 41.2607 cm^3
• Polarizability: 15.871887 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%