2-nitroso-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 798224
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1cc2c(cc1)CCN(C2)N=O
• Canonical SMILES: O=NN1CCc2c(C1)cccc2
• InChI: InChI=1S/C9H10N2O/c12-10-11-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7H2
• InChIKey: SOAWVSWBUWHPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitroso-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-nitroso-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-nitroso-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 17721-96-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8026428
• LogD (pH = 7.4): 1.8029712
• Log P: 1.8029754
• Molar Refractivity: 47.9727 cm^3
• Polarizability: 17.508024 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%