2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile

C16H17ClN2O2 — CID 66507672

IUPAC2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOc1ccc(Cl)cc1NC1=C(C#N)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H17ClN2O2/c1-16(2)7-13(11(9-18)14(20)8-16)19-12-6-10(17)4-5-15(12)21-3/h4-6,19H,7-8H2,1-3H3
InChIKeyCWRBDFGYFCSFPU-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.93
Rot. Bonds3

About 2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile

2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 66507672) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID66507672
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOc1ccc(Cl)cc1NC1=C(C#N)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H17ClN2O2/c1-16(2)7-13(11(9-18)14(20)8-16)19-12-6-10(17)4-5-15(12)21-3/h4-6,19H,7-8H2,1-3H3
InChIKeyCWRBDFGYFCSFPU-UHFFFAOYSA-N
XLogP3.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-2-methoxyanilino)-3,5-difluorobenzonitrile
CID 81283320
3-(5-chloro-2-methoxyanilino)pyrazine-2-carbonitrile
CID 62684861
2-(5-chloro-2-methoxyanilino)-3-methylbenzonitrile
CID 107106329
5-chloro-2-methoxy-N-(2-methoxyphenyl)aniline
CID 10264756
N-(5-chloro-2-methoxyphenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 98221111
N-(5-chloro-2-methoxyphenyl)sulfamoyl chloride
CID 84760623
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
(2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one
CID 888887
5-chloro-N-(2-chlorophenyl)-2-methoxyaniline
CID 82536966
5-chloro-N-(3-chlorophenyl)-2-methoxyaniline
CID 82536935
5-amino-2-(5-chloro-2-methoxyanilino)pyridine-3-carbonitrile
CID 54860696
5-chloro-4-(5-chloro-2-methoxyanilino)-1H-pyrimidin-6-one
CID 136970535

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 66507672) is 2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is COc1ccc(Cl)cc1NC1=C(C#N)C(=O)CC(C)(C)C1.
What is the InChIKey of 2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is CWRBDFGYFCSFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-16(2)7-13(11(9-18)14(20)8-16)19-12-6-10(17)4-5-15(12)21-3/h4-6,19H,7-8H2,1-3H3.
What are the key properties of 2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 304.78 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 66507672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).