N-[(4Z)-4,5,6,7-tetrahydro-1H-indazol-4-ylidene]hydroxylamine

• ChemBase ID: 34388
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: C1CCc2[nH]ncc2/C/1=N\O
• Canonical SMILES: O/N=C\1/CCCc2c1cn[nH]2
• InChI: InChI=1S/C7H9N3O/c11-10-7-3-1-2-6-5(7)4-8-9-6/h4,11H,1-3H2,(H,8,9)/b10-7-
• InChIKey: DKJCYDCGHWJARD-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4Z)-4,5,6,7-tetrahydro-1H-indazol-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(4Z)-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine
• Synonyms: (4Z)-1,5,6,7-Tetrahydro-4H-indazol-4-one oxime

Database IDs

• MDL Number: MFCD12027058
• PubChem SID: 160997695
• PubChem CID: 25219466

CALCULATED PROPERTIES

• Acid pKa: 9.55782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35870036
• LogD (pH = 7.4): 0.35588273
• Log P: 0.3588821
• Molar Refractivity: 41.8673 cm^3
• Polarizability: 15.132532 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false