1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile

C20H19NO — CID 69303844

IUPAC1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile
SMILESCC1(C#N)C(c2ccccc2)CC(=O)CC1c1ccccc1
InChIInChI=1S/C20H19NO/c1-20(14-21)18(15-8-4-2-5-9-15)12-17(22)13-19(20)16-10-6-3-7-11-16/h2-11,18-19H,12-13H2,1H3
InChIKeyHABLUVCPVXRFFQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.45
Rot. Bonds2

About 1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile

1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile (PubChem CID 69303844) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile
PubChem CID69303844
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile
SMILESCC1(C#N)C(c2ccccc2)CC(=O)CC1c1ccccc1
InChIInChI=1S/C20H19NO/c1-20(14-21)18(15-8-4-2-5-9-15)12-17(22)13-19(20)16-10-6-3-7-11-16/h2-11,18-19H,12-13H2,1H3
InChIKeyHABLUVCPVXRFFQ-UHFFFAOYSA-N
XLogP4.45
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Alpha-phenylacetoacetonitrile
CID 20547
1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile
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4-Oxo-1-phenylcyclohexanenitrile
CID 91282
1,1,1-Triphenylacetone
CID 298660
(4bS,8aR,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-(2-phenylethynyl)-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 51355989
4,4-Diphenylcyclohexanone
CID 138281
4,4-Diphenyl-2-butanone
CID 79421
2-Benzyl-3-oxo-2-phenylbutyronitrile
CID 52345
alpha-(1-Oxopropyl)benzeneacetonitrile
CID 97763
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxo-1-phenylcyclohexane-1-carbonitrile
CID 5877540
3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile
CID 50925607

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile?
The IUPAC name of 1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile (CID 69303844) is 1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile is CC1(C#N)C(c2ccccc2)CC(=O)CC1c1ccccc1.
What is the InChIKey of 1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile?
The InChIKey is HABLUVCPVXRFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c1-20(14-21)18(15-8-4-2-5-9-15)12-17(22)13-19(20)16-10-6-3-7-11-16/h2-11,18-19H,12-13H2,1H3.
What are the key properties of 1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile?
1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile has a molecular weight of 289.38 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 69303844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).