1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile

C16H19NO — CID 65394622

IUPAC1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESCc1cc(C)cc(CC2(C#N)CCCCC2=O)c1
InChIInChI=1S/C16H19NO/c1-12-7-13(2)9-14(8-12)10-16(11-17)6-4-3-5-15(16)18/h7-9H,3-6,10H2,1-2H3
InChIKeyPXYFLQZWUIPIJE-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.50
Rot. Bonds2

About 1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile

1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile (PubChem CID 65394622) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile
PubChem CID65394622
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESCc1cc(C)cc(CC2(C#N)CCCCC2=O)c1
InChIInChI=1S/C16H19NO/c1-12-7-13(2)9-14(8-12)10-16(11-17)6-4-3-5-15(16)18/h7-9H,3-6,10H2,1-2H3
InChIKeyPXYFLQZWUIPIJE-UHFFFAOYSA-N
XLogP3.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile (CID 65394622) is 1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile is Cc1cc(C)cc(CC2(C#N)CCCCC2=O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The InChIKey is PXYFLQZWUIPIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-12-7-13(2)9-14(8-12)10-16(11-17)6-4-3-5-15(16)18/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile has a molecular weight of 241.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 65394622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).