1-imino-1,2-dihydroisoquinolin-2-amine

• ChemBase ID: 83706
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1(c(=N)c2ccccc2cc1)N
• Canonical SMILES: Nn1ccc2c(c1=N)cccc2
• InChI: InChI=1S/C9H9N3/c10-9-8-4-2-1-3-7(8)5-6-12(9)11/h1-6,10H,11H2
• InChIKey: ATUGDGFZGYEDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-imino-1,2-dihydroisoquinolin-2-amine
• IUPAC Traditional name: 1-iminoisoquinolin-2-amine
• Synonyms: 1-imino-1,2-dihydroisoquinolin-2-amine

Database IDs

• MDL Number: MFCD00158707
• PubChem SID: 162070823
• PubChem CID: 2780776

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3483495
• LogD (pH = 7.4): -0.5866535
• Log P: 1.0404155
• Molar Refractivity: 60.3919 cm^3
• Polarizability: 18.23796 Å^3
• Polar Surface Area: 53.11 Å^2