3-nitro-5H,6H,7H-cyclopenta[b]pyridine

• ChemBase ID: 248598
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: [N+](=O)(c1cc2c(nc1)CCC2)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc2c(c1)CCC2
• InChI: InChI=1S/C8H8N2O2/c11-10(12)7-4-6-2-1-3-8(6)9-5-7/h4-5H,1-3H2
• InChIKey: MOSHQQPJHRYIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5H,6H,7H-cyclopenta[b]pyridine
• IUPAC Traditional name: 3-nitro-5H,6H,7H-cyclopenta[b]pyridine
• Synonyms: 3-nitro-5H,6H,7H-cyclopenta[b]pyridine

Database IDs

• MDL Number: MFCD09800609
• PubChem SID: 164304508
• PubChem CID: 11564522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5770401
• LogD (pH = 7.4): 1.5771576
• Log P: 1.577159
• Molar Refractivity: 43.6832 cm^3
• Polarizability: 15.975148 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%