2-imino-1,2-dihydroquinolin-1-amine

• ChemBase ID: 83708
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1(c(=N)ccc2ccccc12)N
• Canonical SMILES: Nn1c(=N)ccc2c1cccc2
• InChI: InChI=1S/C9H9N3/c10-9-6-5-7-3-1-2-4-8(7)12(9)11/h1-6,10H,11H2
• InChIKey: WDRONSIUETVCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-1,2-dihydroquinolin-1-amine
• IUPAC Traditional name: 2-iminoquinolin-1-amine
• Synonyms: 2-Imino-1,2-dihydroquinolin-1-amine

Database IDs

• MDL Number: MFCD00158714
• PubChem SID: 162070825
• PubChem CID: 2780779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.92598957
• LogD (pH = 7.4): 0.5920511
• Log P: 1.1112515
• Molar Refractivity: 71.0694 cm^3
• Polarizability: 18.24802 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant