1-(2-chlorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 82830
• Molecular Formular: C11H6ClN3O2
• Molecular Mass: 247.63724
• Monoisotopic Mass: 247.01485413
• SMILES: n1(c2c(cccc2)Cl)c(=O)[nH]c(=O)c(c1)C#N
• Canonical SMILES: N#Cc1cn(c(=O)[nH]c1=O)c1ccccc1Cl
• InChI: InChI=1S/C11H6ClN3O2/c12-8-3-1-2-4-9(8)15-6-7(5-13)10(16)14-11(15)17/h1-4,6H,(H,14,16,17)
• InChIKey: UVSIKTWSCJKJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1-(2-chlorophenyl)-2,4-dioxo-3H-pyrimidine-5-carbonitrile
• Synonyms: 1-(2-chlorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 75838-07-2
• MDL Number: MFCD00203976
• PubChem SID: 162069949
• PubChem CID: 2779162

CALCULATED PROPERTIES

• Acid pKa: 1.4213498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.497568
• LogD (pH = 7.4): -0.5006581
• Log P: 1.4422468
• Molar Refractivity: 60.502 cm^3
• Polarizability: 22.793663 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%