3-chloro-5H,6H-benzo[h]cinnoline

• ChemBase ID: 77526
• Molecular Formular: C12H9ClN2
• Molecular Mass: 216.66626
• Monoisotopic Mass: 216.04542598
• SMILES: n1nc(cc2c1c1c(cccc1)CC2)Cl
• Canonical SMILES: Clc1nnc2c(c1)CCc1c2cccc1
• InChI: InChI=1S/C12H9ClN2/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2
• InChIKey: AWCLLRQTVFHVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5H,6H-benzo[h]cinnoline
• IUPAC Traditional name: 3-chloro-5H,6H-benzo[h]cinnoline
• Synonyms: 3-Chloro-5,6-dihydrobenzo[h]cinnoline

Database IDs

• CAS Number: 25823-50-1
• MDL Number: MFCD06801346
• PubChem SID: 162042398
• PubChem CID: 10443323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1962152
• LogD (pH = 7.4): 3.1962178
• Log P: 3.1962178
• Molar Refractivity: 62.6749 cm^3
• Polarizability: 24.244743 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant