2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetonitrile

• ChemBase ID: 232816
• Molecular Formular: C10H7N3O
• Molecular Mass: 185.18208
• Monoisotopic Mass: 185.05891186
• SMILES: n1[nH]c(=O)c2c(c1CC#N)cccc2
• Canonical SMILES: N#CCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C10H7N3O/c11-6-5-9-7-3-1-2-4-8(7)10(14)13-12-9/h1-4H,5H2,(H,13,14)
• InChIKey: NZENSMZSTAMKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-oxo-3H-phthalazin-1-yl)acetonitrile
• Synonyms: (4-oxo-3,4-dihydrophthalazin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD02186440
• PubChem SID: 164288726
• PubChem CID: 2409074

CALCULATED PROPERTIES

• Acid pKa: 11.037297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7852103
• LogD (pH = 7.4): 0.78512275
• Log P: 0.78521144
• Molar Refractivity: 51.3197 cm^3
• Polarizability: 18.530363 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.167

Product Information

• Purity: 95%