2-(4-imino-1,4-dihydroquinolin-1-yl)acetamide hydrochloride

• ChemBase ID: 188712
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: n1(c2c(c(=N)cc1)cccc2)CC(=O)N.Cl
• Canonical SMILES: NC(=O)Cn1ccc(=N)c2c1cccc2.Cl
• InChI: InChI=1S/C11H11N3O.ClH/c12-9-5-6-14(7-11(13)15)10-4-2-1-3-8(9)10;/h1-6,12H,7H2,(H2,13,15);1H
• InChIKey: QELMBUHXOFZNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-imino-1,4-dihydroquinolin-1-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-(4-iminoquinolin-1-yl)acetamide hydrochloride

Database IDs

• PubChem SID: 164244622
• PubChem CID: 52993620

CALCULATED PROPERTIES

• Acid pKa: 15.878463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.945718
• LogD (pH = 7.4): -2.9321177
• Log P: 0.46956456
• Molar Refractivity: 69.6323 cm^3
• Polarizability: 21.624414 Å^3
• Polar Surface Area: 70.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds