3-nitro-1H-pyrrolo[2,3-c]pyridine

• ChemBase ID: 65035
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1ncc2[nH]cc(c2c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]c2c1ccnc2
• InChI: InChI=1S/C7H5N3O2/c11-10(12)7-4-9-6-3-8-2-1-5(6)7/h1-4,9H
• InChIKey: ZMNWUNQKJMZXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 3-nitro-1H-pyrrolo[2,3-c]pyridine
• Synonyms: 3-Nitro-1H-pyrrolo[3,2-c]pyridine

Database IDs

• CAS Number: 23612-35-3
• MDL Number: MFCD08690125
• PubChem SID: 162030774
• PubChem CID: 12410855

CALCULATED PROPERTIES

• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.230794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7842308
• LogD (pH = 7.4): 0.7935676
• Log P: 0.79431957
• Molar Refractivity: 42.3123 cm^3
• Polarizability: 16.524685 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%