7,8-dimethyl-[1,2,3,4]tetrazolo[1,5-a]quinoline-4-carbaldehyde

• ChemBase ID: 18929
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: n12c(c(cc3c2cc(c(c3)C)C)C=O)nnn1
• Canonical SMILES: O=Cc1cc2cc(C)c(cc2n2c1nnn2)C
• InChI: InChI=1S/C12H10N4O/c1-7-3-9-5-10(6-17)12-13-14-15-16(12)11(9)4-8(7)2/h3-6H,1-2H3
• InChIKey: XRNDNFGZLUXZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-[1,2,3,4]tetrazolo[1,5-a]quinoline-4-carbaldehyde
• IUPAC Traditional name: 7,8-dimethyl-[1,2,3,4]tetrazolo[1,5-a]quinoline-4-carbaldehyde
• Synonyms: 7,8-Dimethyl-1,2,3,9b-tetraaza-cyclopenta[a]-naphthalene-4-carbaldehyde

Database IDs

• MDL Number: MFCD08445742
• PubChem SID: 160982236
• PubChem CID: 18523953

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5611556
• LogD (pH = 7.4): 2.5611556
• Log P: 2.5611556
• Molar Refractivity: 77.1449 cm^3
• Polarizability: 24.460785 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false