5,6-dichloro-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 291137
• Molecular Formular: C7H4Cl2N2O
• Molecular Mass: 203.02546
• Monoisotopic Mass: 201.97006812
• SMILES: O=c1[nH]c2cc(Cl)c(Cl)cc2[nH]1
• Canonical SMILES: Clc1cc2[nH]c(=O)[nH]c2cc1Cl
• InChI: InChI=1S/C7H4Cl2N2O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,(H2,10,11,12)
• InChIKey: HQBYAESCKCDTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5,6-dichloro-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5,6-Dichloro-1H-benzo[d]imidazol-2(3H)-one

Database IDs

• CAS Number: 2033-29-6
• MDL Number: MFCD12963764
• PubChem SID: 180676668
• PubChem CID: 9899148

CALCULATED PROPERTIES

• Acid pKa: 12.590528
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3534987
• LogD (pH = 7.4): 2.353496
• Log P: 2.3534987
• Molar Refractivity: 49.6044 cm^3
• Polarizability: 17.66578 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%