3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanenitrile

• ChemBase ID: 253111
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c1(=O)n(cnc2c1cccc2)CCC#N
• Canonical SMILES: N#CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C11H9N3O/c12-6-3-7-14-8-13-10-5-2-1-4-9(10)11(14)15/h1-2,4-5,8H,3,7H2
• InChIKey: PPNCDUJYUDSEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanenitrile
• IUPAC Traditional name: 3-(4-oxoquinazolin-3-yl)propanenitrile
• Synonyms: 3-(4-oxoquinazolin-3(4H)-yl)propanenitrile

Database IDs

• CAS Number: 7455-91-6
• MDL Number: MFCD04119862
• PubChem SID: 164309021
• PubChem CID: 4087227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.720076
• LogD (pH = 7.4): 0.72134656
• Log P: 0.72136277
• Molar Refractivity: 57.5594 cm^3
• Polarizability: 20.3591 Å^3
• Polar Surface Area: 56.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.275

Product Information

• Purity: 95%