1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile

C15H18N2O — CID 116837935

IUPAC1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile
SMILESCc1ccc(CN2CC(C#N)CCC2=O)c(C)c1
InChIInChI=1S/C15H18N2O/c1-11-3-5-14(12(2)7-11)10-17-9-13(8-16)4-6-15(17)18/h3,5,7,13H,4,6,9-10H2,1-2H3
InChIKeyGKYSAIVIIVCWBM-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.57
Rot. Bonds2

About 1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile (PubChem CID 116837935) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile
PubChem CID116837935
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile
SMILESCc1ccc(CN2CC(C#N)CCC2=O)c(C)c1
InChIInChI=1S/C15H18N2O/c1-11-3-5-14(12(2)7-11)10-17-9-13(8-16)4-6-15(17)18/h3,5,7,13H,4,6,9-10H2,1-2H3
InChIKeyGKYSAIVIIVCWBM-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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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837942
1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile
CID 116838001
1-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837933
1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837830
1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile
CID 116837809
3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481439
1-[2-(1-benzofuran-3-yl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837850
1-[(2,5-dimethylphenyl)methyl]-4-hydroxypyrrolidin-2-one
CID 168702646
4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 168688256
(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-amine
CID 24904821
1-ethyl-2,4-dimethylbenzene;propane
CID 143347602
1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837824

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile (CID 116837935) is 1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile is Cc1ccc(CN2CC(C#N)CCC2=O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile?
The InChIKey is GKYSAIVIIVCWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-11-3-5-14(12(2)7-11)10-17-9-13(8-16)4-6-15(17)18/h3,5,7,13H,4,6,9-10H2,1-2H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile?
1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-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-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 116837935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).