3-nitroimidazo[1,2-b]pyridazine

• ChemBase ID: 73667
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: n1cccc2ncc(n12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc2n1nccc2
• InChI: InChI=1S/C6H4N4O2/c11-10(12)6-4-7-5-2-1-3-8-9(5)6/h1-4H
• InChIKey: YWTZZJSJUVSJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitroimidazo[1,2-b]pyridazine
• IUPAC Traditional name: 3-nitroimidazo[1,2-b]pyridazine
• Synonyms: 3-Nitroimidazo[1,2-b]pyridazine

Database IDs

• CAS Number: 18087-75-7
• MDL Number: MFCD09832519
• PubChem SID: 162038586
• PubChem CID: 16740706

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6822283
• LogD (pH = 7.4): 0.6822476
• Log P: 0.6822478
• Molar Refractivity: 50.3516 cm^3
• Polarizability: 14.401143 Å^3
• Polar Surface Area: 76.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant