2-(chloromethyl)-4,5-dihydro-1,3,4-benzoxadiazepin-5-one

• ChemBase ID: 87972
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: O1C(=NNC(=O)c2c1cccc2)CCl
• Canonical SMILES: ClCC1=NNC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C9H7ClN2O2/c10-5-8-11-12-9(13)6-3-1-2-4-7(6)14-8/h1-4H,5H2,(H,12,13)
• InChIKey: PZOVEWBYPULNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4,5-dihydro-1,3,4-benzoxadiazepin-5-one
• IUPAC Traditional name: 2-(chloromethyl)-4H-1,3,4-benzoxadiazepin-5-one
• Synonyms: 2-Chloromethyl-1,3,4-benzoxadiazepin-5(4H)-one

Database IDs

• MDL Number: MFCD00268746
• PubChem SID: 162075012
• PubChem CID: 10910819

CALCULATED PROPERTIES

• Acid pKa: 10.762431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4219892
• LogD (pH = 7.4): 1.4218243
• Log P: 1.4219913
• Molar Refractivity: 51.4791 cm^3
• Polarizability: 19.427921 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant