3-(3-hydroxy-6-oxo-1,6-dihydropyridazin-1-yl)propanenitrile

• ChemBase ID: 121127
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: n1n(c(=O)ccc1O)CCC#N
• Canonical SMILES: Oc1ccc(=O)n(n1)CCC#N
• InChI: InChI=1S/C7H7N3O2/c8-4-1-5-10-7(12)3-2-6(11)9-10/h2-3H,1,5H2,(H,9,11)
• InChIKey: DFBSPCFOHXHVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-6-oxo-1,6-dihydropyridazin-1-yl)propanenitrile
• IUPAC Traditional name: 3-(3-hydroxy-6-oxopyridazin-1-yl)propanenitrile
• Synonyms: 3-(3-hydroxy-6-oxopyridazin-1(6H)-yl)propanenitrile

Database IDs

• PubChem SID: 162215480
• PubChem CID: 580599

CALCULATED PROPERTIES

• Acid pKa: 7.4858065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40219837
• LogD (pH = 7.4): -0.6578726
• Log P: -0.3977355
• Molar Refractivity: 41.8331 cm^3
• Polarizability: 14.986163 Å^3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true