N-[(5Z)-3-methyl-5,6,7,8-tetrahydrocinnolin-5-ylidene]hydroxylamine

• ChemBase ID: 74102
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: n1nc2c(cc1C)/C(=N\O)/CCC2
• Canonical SMILES: O/N=C\1/CCCc2c1cc(C)nn2
• InChI: InChI=1S/C9H11N3O/c1-6-5-7-8(11-10-6)3-2-4-9(7)12-13/h5,13H,2-4H2,1H3
• InChIKey: RQJCYFSGBHQJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5Z)-3-methyl-5,6,7,8-tetrahydrocinnolin-5-ylidene]hydroxylamine; N-(3-methyl-5,6,7,8-tetrahydrocinnolin-5-ylidene)hydroxylamine
• IUPAC Traditional name: N-[(5Z)-3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]hydroxylamine; N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine
• Synonyms: 3-methyl-5,6,7,8-tetrahydrocinnolin-5-one oxime; 5-(Hydroxyimino)-3-methyl-5,6,7,8-tetrahydrocinnoline

Database IDs

• CAS Number: 184021-51-0
• MDL Number: MFCD00831959
• PubChem SID: 162039021
• PubChem CID: 5389091

CALCULATED PROPERTIES

• Acid pKa: 9.53103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09782811
• LogD (pH = 7.4): 0.09525337
• Log P: 0.09844821
• Molar Refractivity: 50.0225 cm^3
• Polarizability: 18.29163 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-220°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%