5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile

C15H18N2O — CID 176647750

IUPAC5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(N2CCCCC2=O)cc1C#N
InChIInChI=1S/C15H18N2O/c1-11(2)14-7-6-13(9-12(14)10-16)17-8-4-3-5-15(17)18/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyPZYLEUWLPSCQQV-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.20
Rot. Bonds2

About 5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile

5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile (PubChem CID 176647750) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile
PubChem CID176647750
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(N2CCCCC2=O)cc1C#N
InChIInChI=1S/C15H18N2O/c1-11(2)14-7-6-13(9-12(14)10-16)17-8-4-3-5-15(17)18/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyPZYLEUWLPSCQQV-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-(2-oxopiperidin-1-yl)benzonitrile
CID 79686870
1-(3-methoxy-4-propan-2-ylphenyl)pyrrolidin-2-one
CID 146634256
2-chloro-4-(2-oxopyrrolidin-1-yl)benzonitrile
CID 53416774
2-fluoro-4-(2-oxopyrrolidin-1-yl)benzonitrile
CID 53417042
4-piperidin-1-yl-2-propan-2-ylbenzonitrile
CID 84692085
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4030036
1-(4-aminophenyl)piperidin-2-one
CID 11458178
[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728071
1-(4-amino-3-bromophenyl)piperidin-2-one
CID 82864557
1-(4-nitrophenyl)azepan-2-one
CID 58962770
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 35204029

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile?
The IUPAC name of 5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile (CID 176647750) is 5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile?
The canonical SMILES for 5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile is CC(C)c1ccc(N2CCCCC2=O)cc1C#N.
What is the InChIKey of 5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile?
The InChIKey is PZYLEUWLPSCQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-11(2)14-7-6-13(9-12(14)10-16)17-8-4-3-5-15(17)18/h6-7,9,11H,3-5,8H2,1-2H3.
What are the key properties of 5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile?
5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile has a molecular weight of 242.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxopiperidin-1-yl)-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 176647750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).