5-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 294804
• Molecular Formular: C8H4ClNO3
• Molecular Mass: 197.57526
• Monoisotopic Mass: 196.98797067
• SMILES: O=c1[nH]c2cccc(Cl)c2c(=O)o1
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)cccc2Cl
• InChI: InChI=1S/C8H4ClNO3/c9-4-2-1-3-5-6(4)7(11)13-8(12)10-5/h1-3H,(H,10,12)
• InChIKey: NIGOFAVNIBBNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 5-chloro-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 5-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 20829-96-3
• MDL Number: MFCDN/A9N/A325N/A4
• PubChem SID: 180680335
• PubChem CID: 639058

CALCULATED PROPERTIES

• Acid pKa: 9.320269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0800905
• LogD (pH = 7.4): 2.0752258
• Log P: 2.0801528
• Molar Refractivity: 46.6311 cm^3
• Polarizability: 17.250835 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%