4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile

C16H18N2O — CID 66508154

IUPAC4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile
SMILESCc1cccc(NC2=C(C#N)C(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H18N2O/c1-11-5-4-6-12(7-11)18-14-8-16(2,3)9-15(19)13(14)10-17/h4-7,18H,8-9H2,1-3H3
InChIKeyRJJXTZHLQUNINS-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.57
Rot. Bonds2

About 4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile

4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile (PubChem CID 66508154) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile
PubChem CID66508154
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile
SMILESCc1cccc(NC2=C(C#N)C(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H18N2O/c1-11-5-4-6-12(7-11)18-14-8-16(2,3)9-15(19)13(14)10-17/h4-7,18H,8-9H2,1-3H3
InChIKeyRJJXTZHLQUNINS-UHFFFAOYSA-N
XLogP3.57
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-Dimethyl-3-(phenylamino)-2-cyclohexen-1-one
CID 205896
5,5-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one
CID 614722
Benzonitrile, 2-((3-oxo-1-cyclohexen-1-yl)amino)-
CID 184360
2-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]benzonitrile hydrochloride
CID 2828937
3-[(3-Fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 740793
2-Cyclohexen-1-one, 3-((2-fluorophenyl)amino)-5,5-dimethyl-
CID 685191
Benzonitrile, 2-((5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)amino)-
CID 785088
3-[(2-Amino-4-methylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 651745
3-[(3,4-Dimethylphenyl)amino]-2-cyclohexen-1-one
CID 888694
4-[[2-(3,3-Dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 9948155
(+)-(R)-4-[3,4-dioxo-2-(1,2,2-trimethyl-propylamino)-cyclobut-1-enylamino]-benzonitrile
CID 10613948
3-[(3-Fluoro-4-methylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 723433

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile (CID 66508154) is 4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile is Cc1cccc(NC2=C(C#N)C(=O)CC(C)(C)C2)c1.
What is the InChIKey of 4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile?
The InChIKey is RJJXTZHLQUNINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-11-5-4-6-12(7-11)18-14-8-16(2,3)9-15(19)13(14)10-17/h4-7,18H,8-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile?
4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile has a molecular weight of 254.33 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 66508154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).