2,3,4,9-tetrahydro-1H-carbazole-6-carbonitrile

• ChemBase ID: 246431
• Molecular Formular: C13H12N2
• Molecular Mass: 196.24778
• Monoisotopic Mass: 196.10004839
• SMILES: [nH]1c2c(c3c1ccc(C#N)c3)CCCC2
• Canonical SMILES: N#Cc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C13H12N2/c14-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h5-7,15H,1-4H2
• InChIKey: ZJZCODRVOUTZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,9-tetrahydro-1H-carbazole-6-carbonitrile
• IUPAC Traditional name: 6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile
• Synonyms: 2,3,4,9-tetrahydro-1H-carbazole-6-carbonitrile

Database IDs

• MDL Number: MFCD12402555
• PubChem SID: 164302341
• PubChem CID: 244148

CALCULATED PROPERTIES

• Acid pKa: 16.962898
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1444519
• LogD (pH = 7.4): 3.1444519
• Log P: 3.1444519
• Molar Refractivity: 60.3798 cm^3
• Polarizability: 23.900528 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.527

Product Information

• Purity: 95%