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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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).