3-(3-chlorophenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 60783
• Molecular Formular: C14H9ClN2O2
• Molecular Mass: 272.68646
• Monoisotopic Mass: 272.03525522
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C14H9ClN2O2/c15-9-4-3-5-10(8-9)17-13(18)11-6-1-2-7-12(11)16-14(17)19/h1-8H,(H,16,19)
• InChIKey: MIOWCSICDLCGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-(3-chlorophenyl)-1H-quinazoline-2,4-dione
• Synonyms: 3-(3-Chlorophenyl)quinazoline-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD01859130
• PubChem SID: 162026524
• PubChem CID: 659914

CALCULATED PROPERTIES

• Acid pKa: 10.404582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2326217
• LogD (pH = 7.4): 3.2322187
• Log P: 3.2326267
• Molar Refractivity: 73.2552 cm^3
• Polarizability: 27.127304 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false