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

• ChemBase ID: 249646
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(c(c(n[nH]c1=O)C)C)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]nc(c1C)C
• InChI: InChI=1S/C7H7N3O/c1-4-5(2)9-10-7(11)6(4)3-8/h1-2H3,(H,10,11)
• InChIKey: WNSUWBPFLAQCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carbonitrile
• IUPAC Traditional name: 5,6-dimethyl-3-oxo-2H-pyridazine-4-carbonitrile
• Synonyms: 5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carbonitrile

Database IDs

• CAS Number: 40380-36-7
• MDL Number: MFCD01438496
• PubChem SID: 164305556
• PubChem CID: 100645

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.44742042
• Log P: -0.08948851
• Molar Refractivity: 39.8481 cm^3
• Polarizability: 14.473846 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.162022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09776705

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.118

Product Information

• Purity: 95%