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

• ChemBase ID: 291878
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: [O-][N+](=O)c1c[nH]c2c1ccc(Cl)n2
• Canonical SMILES: Clc1ccc2c(n1)[nH]cc2[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClN3O2/c8-6-2-1-4-5(11(12)13)3-9-7(4)10-6/h1-3H,(H,9,10)
• InChIKey: LHSQYXDNGXWWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-nitro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 6-chloro-3-nitro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 6-Chloro-3-nitro-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1190309-92-2
• MDL Number: MFCD12962921
• PubChem SID: 180677409
• PubChem CID: 53413057

CALCULATED PROPERTIES

• Acid pKa: 13.028424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9860033
• LogD (pH = 7.4): 1.9860024
• Log P: 1.9860035
• Molar Refractivity: 47.1268 cm^3
• Polarizability: 17.876247 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%