N-{1H,2H,3H,4H,7H,8H,9H,10H-cyclohexa[c]cinnolin-1-ylidene}hydroxylamine

• ChemBase ID: 74103
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1nc2c(c3c1CCCC3)/C(=N\O)/CCC2
• Canonical SMILES: O/N=C\1/CCCc2c1c1CCCCc1nn2
• InChI: InChI=1S/C12H15N3O/c16-15-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-14-10/h16H,1-7H2
• InChIKey: TVZHVEVFGFUYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,2H,3H,4H,7H,8H,9H,10H-cyclohexa[c]cinnolin-1-ylidene}hydroxylamine
• IUPAC Traditional name: N-{2H,3H,4H,7H,8H,9H,10H-cyclohexa[c]cinnolin-1-ylidene}hydroxylamine
• Synonyms: 10-(Hydroxyimino)-1,2,3,4,7,8,9,10-octahydrobenzo[c]cinnoline

Database IDs

• MDL Number: MFCD00474162
• PubChem SID: 162039022
• PubChem CID: 5375607

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2910718
• LogD (pH = 7.4): 1.2915839
• Log P: 1.2932482
• Molar Refractivity: 62.4894 cm^3
• Polarizability: 23.00192 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.821763

PROPERTIES

Physical Property

• Melting Point: 269-271°C

Safety Information

• Storage Warning: Irritant