4-oxo-3,4-dihydroquinazoline-6-carbonitrile

• ChemBase ID: 293194
• Molecular Formular: C9H5N3O
• Molecular Mass: 171.1555
• Monoisotopic Mass: 171.0432618
• SMILES: N#Cc1cc2c(nc[nH]c2=O)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C9H5N3O/c10-4-6-1-2-8-7(3-6)9(13)12-5-11-8/h1-3,5H,(H,11,12,13)
• InChIKey: VXISBCZDQLPLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4-dihydroquinazoline-6-carbonitrile
• IUPAC Traditional name: 4-oxo-3H-quinazoline-6-carbonitrile
• Synonyms: 4-oxo-3,4-Dihydroquinazoline-6-carbonitrile

Database IDs

• CAS Number: 117297-41-3
• MDL Number: MFCD20039986
• PubChem SID: 180678725
• PubChem CID: 14699354

CALCULATED PROPERTIES

• Acid pKa: 10.168702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5800943
• LogD (pH = 7.4): 0.5802003
• Log P: 0.58083797
• Molar Refractivity: 48.621 cm^3
• Polarizability: 16.83274 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%