N-(4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ylidene)hydroxylamine

• ChemBase ID: 80003
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: n1c2c(no1)CCC/C/2=N\O
• Canonical SMILES: O/N=C/1\CCCc2c1non2
• InChI: InChI=1S/C6H7N3O2/c10-7-4-2-1-3-5-6(4)9-11-8-5/h10H,1-3H2
• InChIKey: MPQCYPOGJHSLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ylidene)hydroxylamine
• IUPAC Traditional name: N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylidene)hydroxylamine
• Synonyms: 4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-one oxime

Database IDs

• CAS Number: 57153-55-6
• MDL Number: MFCD00673161
• PubChem SID: 162067123
• PubChem CID: 5373352

CALCULATED PROPERTIES

• Acid pKa: 5.371331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22845142
• LogD (pH = 7.4): -1.7324259
• Log P: 0.13921602
• Molar Refractivity: 37.7232 cm^3
• Polarizability: 13.557254 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true