2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile

C20H18N2 — CID 102210764

IUPAC2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile
SMILESCc1cc(C)cc(-c2cc3cc(C#N)cc4c3n2CCC4)c1
InChIInChI=1S/C20H18N2/c1-13-6-14(2)8-17(7-13)19-11-18-10-15(12-21)9-16-4-3-5-22(19)20(16)18/h6-11H,3-5H2,1-2H3
InChIKeyQKAXPUDJDXPWLW-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.74
Rot. Bonds1

About 2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile

2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile (PubChem CID 102210764) has the molecular formula C20H18N2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile
PubChem CID102210764
Molecular FormulaC20H18N2
Molecular Weight286.38 g/mol
Exact Mass286.15
IUPAC Name2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile
SMILESCc1cc(C)cc(-c2cc3cc(C#N)cc4c3n2CCC4)c1
InChIInChI=1S/C20H18N2/c1-13-6-14(2)8-17(7-13)19-11-18-10-15(12-21)9-16-4-3-5-22(19)20(16)18/h6-11H,3-5H2,1-2H3
InChIKeyQKAXPUDJDXPWLW-UHFFFAOYSA-N
XLogP4.74
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-6-(2-phenylethynyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
CID 101477132
1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90035902
3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile
CID 116983403
7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 118341184
3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline
CID 116983332
7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90036111
7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90036088
4-(3,5-dimethylphenyl)-3,5-dimethylbenzonitrile
CID 90908719
7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 157327908
2-methyl-6-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyridine-4-carbonitrile
CID 114765786
1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90036060
2,2-dimethyl-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)propan-1-amine
CID 116983316

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile?
The IUPAC name of 2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile (CID 102210764) is 2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile?
The canonical SMILES for 2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile is Cc1cc(C)cc(-c2cc3cc(C#N)cc4c3n2CCC4)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile?
The InChIKey is QKAXPUDJDXPWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2/c1-13-6-14(2)8-17(7-13)19-11-18-10-15(12-21)9-16-4-3-5-22(19)20(16)18/h6-11H,3-5H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile?
2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile has a molecular weight of 286.38 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile is sourced from PubChem (CID 102210764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).