2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carbonitrile

• ChemBase ID: 254182
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c1(c(=O)n(nc(c1C)C)C)C#N
• Canonical SMILES: N#Cc1c(C)c(C)nn(c1=O)C
• InChI: InChI=1S/C8H9N3O/c1-5-6(2)10-11(3)8(12)7(5)4-9/h1-3H3
• InChIKey: CIZYZUBJNUBRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carbonitrile
• IUPAC Traditional name: 2,5,6-trimethyl-3-oxopyridazine-4-carbonitrile
• Synonyms: 2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carbonitrile

Database IDs

• MDL Number: MFCD09802094
• PubChem SID: 164310092
• PubChem CID: 25323915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13418756
• LogD (pH = 7.4): 0.13418756
• Log P: 0.13418756
• Molar Refractivity: 44.7448 cm^3
• Polarizability: 16.302944 Å^3
• Polar Surface Area: 56.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.252

Product Information

• Purity: 95%