4-[(4-oxopiperidin-1-yl)methyl]benzonitrile

C13H14N2O — CID 10921862

IUPAC4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(=O)CC2)cc1
InChIInChI=1S/C13H14N2O/c14-9-11-1-3-12(4-2-11)10-15-7-5-13(16)6-8-15/h1-4H,5-8,10H2
InChIKeyIEQBRFVCIRGZLX-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.72
Rot. Bonds2

About 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile

4-[(4-oxopiperidin-1-yl)methyl]benzonitrile (PubChem CID 10921862) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
PubChem CID10921862
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(=O)CC2)cc1
InChIInChI=1S/C13H14N2O/c14-9-11-1-3-12(4-2-11)10-15-7-5-13(16)6-8-15/h1-4H,5-8,10H2
InChIKeyIEQBRFVCIRGZLX-UHFFFAOYSA-N
XLogP1.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethylphenyl)methyl]piperidin-4-one
CID 11959577
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
CID 131976859
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815
4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 18111020
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
4-[4-(morpholin-4-ylmethyl)benzoyl]benzonitrile
CID 24724224
4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 102848202
1-[(3,5-dichlorophenyl)methyl]piperidin-4-one
CID 11959623

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile (CID 10921862) is 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCC(=O)CC2)cc1.
What is the InChIKey of 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile?
The InChIKey is IEQBRFVCIRGZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c14-9-11-1-3-12(4-2-11)10-15-7-5-13(16)6-8-15/h1-4H,5-8,10H2.
What are the key properties of 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile?
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile has a molecular weight of 214.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 10921862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).