2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile

C15H16N2O — CID 47130966

IUPAC2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C15H16N2O/c16-12-14-7-3-2-6-13(14)8-9-15(18)17-10-4-1-5-11-17/h2-3,6-9H,1,4-5,10-11H2/b9-8+
InChIKeyGJXLYJKHWHMSIN-CMDGGOBGSA-N
MW240.31 g/mol
LogP2.58
Rot. Bonds2

About 2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile

2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile (PubChem CID 47130966) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
PubChem CID47130966
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C15H16N2O/c16-12-14-7-3-2-6-13(14)8-9-15(18)17-10-4-1-5-11-17/h2-3,6-9H,1,4-5,10-11H2/b9-8+
InChIKeyGJXLYJKHWHMSIN-CMDGGOBGSA-N
XLogP2.58
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 39627159
2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75402289
2-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75479746
2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 41311295
2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 78772731
2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 55888169
2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 95336142
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(E)-3-[10-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]anthracen-9-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 54754331
3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921828
4-[2-(2-cyanophenyl)ethenyl]piperazine-1-carboxylic acid
CID 173124105

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile?
The IUPAC name of 2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile (CID 47130966) is 2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile is N#Cc1ccccc1/C=C/C(=O)N1CCCCC1.
What is the InChIKey of 2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile?
The InChIKey is GJXLYJKHWHMSIN-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H16N2O/c16-12-14-7-3-2-6-13(14)8-9-15(18)17-10-4-1-5-11-17/h2-3,6-9H,1,4-5,10-11H2/b9-8+.
What are the key properties of 2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile?
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile is sourced from PubChem (CID 47130966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).