3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile

C17H19N — CID 14992030

IUPAC3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile
SMILESCC1=C(c2cc(C)cc(C#N)c2)C(C)(C)CC=C1
InChIInChI=1S/C17H19N/c1-12-8-14(11-18)10-15(9-12)16-13(2)6-5-7-17(16,3)4/h5-6,8-10H,7H2,1-4H3
InChIKeyROAGOUNZNQWYHG-UHFFFAOYSA-N
MW237.35 g/mol
LogP4.63
Rot. Bonds1

About 3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile

3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile (PubChem CID 14992030) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile
PubChem CID14992030
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile
SMILESCC1=C(c2cc(C)cc(C#N)c2)C(C)(C)CC=C1
InChIInChI=1S/C17H19N/c1-12-8-14(11-18)10-15(9-12)16-13(2)6-5-7-17(16,3)4/h5-6,8-10H,7H2,1-4H3
InChIKeyROAGOUNZNQWYHG-UHFFFAOYSA-N
XLogP4.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate
CID 14992011
4-(3,5-dimethylphenyl)-3,5-dimethylbenzonitrile
CID 90908719
3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile
CID 70792678
3-(1-aminoethenyl)-5-methylbenzonitrile
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1-amino-5-methylpyridin-1-ium-3-carbonitrile
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3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile
CID 172989940
5-[4,6-bis(3,5-dicyanophenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
CID 102441956
3-isocyano-5-methylbenzonitrile
CID 58369567
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3-methyl-5-methylsulfonylbenzonitrile
CID 58503757
4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile
CID 102098796
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile
CID 172989938

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile?
The IUPAC name of 3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile (CID 14992030) is 3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile.
What is the SMILES notation for 3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile?
The canonical SMILES for 3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile is CC1=C(c2cc(C)cc(C#N)c2)C(C)(C)CC=C1.
What is the InChIKey of 3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile?
The InChIKey is ROAGOUNZNQWYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N/c1-12-8-14(11-18)10-15(9-12)16-13(2)6-5-7-17(16,3)4/h5-6,8-10H,7H2,1-4H3.
What are the key properties of 3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile?
3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile has a molecular weight of 237.35 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)benzonitrile is sourced from PubChem (CID 14992030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).