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

C16H18N2O2 — CID 66508156

IUPAC2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOc1cccc(NC2=C(C#N)C(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H18N2O2/c1-16(2)8-14(13(10-17)15(19)9-16)18-11-5-4-6-12(7-11)20-3/h4-7,18H,8-9H2,1-3H3
InChIKeyROBGPSHOLSFRQY-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.27
Rot. Bonds3

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

2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 66508156) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID66508156
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOc1cccc(NC2=C(C#N)C(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H18N2O2/c1-16(2)8-14(13(10-17)15(19)9-16)18-11-5-4-6-12(7-11)20-3/h4-7,18H,8-9H2,1-3H3
InChIKeyROBGPSHOLSFRQY-UHFFFAOYSA-N
XLogP3.27
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile
CID 66508154
2-hydroxy-N-(3-methoxyphenyl)-4,4-dimethyl-6-oxocyclohexene-1-carboxamide
CID 54748241
3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2824412
1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999180
2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 135400793
4-(3-methoxyanilino)pyridine-2-carbonitrile
CID 55157440
2-(3-methoxyanilino)cyclohexene-1-carboxamide
CID 71388644
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
1-N,2-N-bis(3-methoxyphenyl)benzene-1,2-diamine
CID 19351985
3-(3-methoxyanilino)pyrazine-2-carbonitrile
CID 62685033
3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 135173403
3-chloro-4-(3-methoxyanilino)benzonitrile
CID 55179677

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 66508156) is 2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is COc1cccc(NC2=C(C#N)C(=O)CC(C)(C)C2)c1.
What is the InChIKey of 2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is ROBGPSHOLSFRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-16(2)8-14(13(10-17)15(19)9-16)18-11-5-4-6-12(7-11)20-3/h4-7,18H,8-9H2,1-3H3.
What are the key properties of 2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 270.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 66508156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).