2-(1-benzoylpiperidin-4-ylidene)acetonitrile

C14H14N2O — CID 117063993

IUPAC2-(1-benzoylpiperidin-4-ylidene)acetonitrile
SMILESN#CC=C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C14H14N2O/c15-9-6-12-7-10-16(11-8-12)14(17)13-4-2-1-3-5-13/h1-6H,7-8,10-11H2
InChIKeyCXNQOFNIVPFUNB-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.37
Rot. Bonds1

About 2-(1-benzoylpiperidin-4-ylidene)acetonitrile

2-(1-benzoylpiperidin-4-ylidene)acetonitrile (PubChem CID 117063993) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(1-benzoylpiperidin-4-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(1-benzoylpiperidin-4-ylidene)acetonitrile
PubChem CID117063993
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name2-(1-benzoylpiperidin-4-ylidene)acetonitrile
SMILESN#CC=C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C14H14N2O/c15-9-6-12-7-10-16(11-8-12)14(17)13-4-2-1-3-5-13/h1-6H,7-8,10-11H2
InChIKeyCXNQOFNIVPFUNB-UHFFFAOYSA-N
XLogP2.37
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenylpiperidin-4-ylidene)acetonitrile
CID 67046254
1-benzoyl-4-hydroxypiperidine-4-carbonitrile
CID 13284424
4-benzoylpiperazine-1-carbothialdehyde
CID 145488084
(4-aminopiperazin-1-yl)-phenylmethanone
CID 12554633
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
phenyl-[4-[(1S)-1-phenylethyl]iminopiperidin-1-yl]methanone
CID 15402478
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 78771391
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
methyl formate;phenyl(pyrrolidin-1-yl)methanone
CID 145150279

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzoylpiperidin-4-ylidene)acetonitrile?
The IUPAC name of 2-(1-benzoylpiperidin-4-ylidene)acetonitrile (CID 117063993) is 2-(1-benzoylpiperidin-4-ylidene)acetonitrile.
What is the SMILES notation for 2-(1-benzoylpiperidin-4-ylidene)acetonitrile?
The canonical SMILES for 2-(1-benzoylpiperidin-4-ylidene)acetonitrile is N#CC=C1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(1-benzoylpiperidin-4-ylidene)acetonitrile?
The InChIKey is CXNQOFNIVPFUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c15-9-6-12-7-10-16(11-8-12)14(17)13-4-2-1-3-5-13/h1-6H,7-8,10-11H2.
What are the key properties of 2-(1-benzoylpiperidin-4-ylidene)acetonitrile?
2-(1-benzoylpiperidin-4-ylidene)acetonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzoylpiperidin-4-ylidene)acetonitrile is sourced from PubChem (CID 117063993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).