2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile

C15H16N2O — CID 785088

IUPAC2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2C#N)C1
InChIInChI=1S/C15H16N2O/c1-15(2)8-12(7-13(18)9-15)17-14-6-4-3-5-11(14)10-16/h3-7,17H,8-9H2,1-2H3
InChIKeyIXPVVOPDXTXQOP-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.24
Rot. Bonds2

About 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile

2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile (PubChem CID 785088) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile
PubChem CID785088
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2C#N)C1
InChIInChI=1S/C15H16N2O/c1-15(2)8-12(7-13(18)9-15)17-14-6-4-3-5-11(14)10-16/h3-7,17H,8-9H2,1-2H3
InChIKeyIXPVVOPDXTXQOP-UHFFFAOYSA-N
XLogP3.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.24
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
8-Oxo-8,9,10,11-tetrahydroazepino[1,2-a]quinoline-7-carbonitrile
CID 657808
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
N-(2-cyanophenyl)acetamide
CID 251992
1,2-Dihydro-4-methyl-2-oxo-3-quinolinecarbonitrile
CID 603563
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 9070688
3-[(2-Amino-4-methylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 651745
N-(2-cyanophenyl)pentanamide
CID 2295226

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile?
The IUPAC name of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile (CID 785088) is 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile?
The canonical SMILES for 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile is CC1(C)CC(=O)C=C(Nc2ccccc2C#N)C1.
What is the InChIKey of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile?
The InChIKey is IXPVVOPDXTXQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-15(2)8-12(7-13(18)9-15)17-14-6-4-3-5-11(14)10-16/h3-7,17H,8-9H2,1-2H3.
What are the key properties of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile?
2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile is sourced from PubChem (CID 785088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).