4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-one

• ChemBase ID: 80004
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: n1c2c(no1)CCCC2=O
• Canonical SMILES: O=C1CCCc2c1non2
• InChI: InChI=1S/C6H6N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3H2
• InChIKey: YONIOJQXOFZEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-one
• IUPAC Traditional name: 6,7-dihydro-5H-2,1,3-benzoxadiazol-4-one
• Synonyms: 4,5,6,7-Tetrahydro-2,1,3-benzoxadiazol-4-one; 6,7-dihydrobenzo[c][1,2,5]oxadiazol-4(5H)-one

Database IDs

• CAS Number: 142328-06-1
• MDL Number: MFCD00168434
• PubChem SID: 162067124
• PubChem CID: 543052

CALCULATED PROPERTIES

• Acid pKa: 13.533456
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12973623
• LogD (pH = 7.4): 0.12973592
• Log P: 0.12973623
• Molar Refractivity: 33.9015 cm^3
• Polarizability: 12.265892 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%