1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile

C15H18N2O — CID 116838001

IUPAC1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile
SMILESCc1ccc(C)c(CN2CCC(C#N)CC2=O)c1
InChIInChI=1S/C15H18N2O/c1-11-3-4-12(2)14(7-11)10-17-6-5-13(9-16)8-15(17)18/h3-4,7,13H,5-6,8,10H2,1-2H3
InChIKeyDCZPUWHUMZCCGX-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.57
Rot. Bonds2

About 1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile

1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile (PubChem CID 116838001) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile
PubChem CID116838001
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile
SMILESCc1ccc(C)c(CN2CCC(C#N)CC2=O)c1
InChIInChI=1S/C15H18N2O/c1-11-3-4-12(2)14(7-11)10-17-6-5-13(9-16)8-15(17)18/h3-4,7,13H,5-6,8,10H2,1-2H3
InChIKeyDCZPUWHUMZCCGX-UHFFFAOYSA-N
XLogP2.57
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile (CID 116838001) is 1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile is Cc1ccc(C)c(CN2CCC(C#N)CC2=O)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile?
The InChIKey is DCZPUWHUMZCCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-11-3-4-12(2)14(7-11)10-17-6-5-13(9-16)8-15(17)18/h3-4,7,13H,5-6,8,10H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile?
1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile is sourced from PubChem (CID 116838001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).