3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile

C15H16N2O — CID 72978662

IUPAC3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C15H16N2O/c16-12-14(11-13-7-3-1-4-8-13)15(18)17-9-5-2-6-10-17/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKeyFCWLKACSSGSTBN-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.61
Rot. Bonds2

About 3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile

3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 72978662) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID72978662
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C15H16N2O/c16-12-14(11-13-7-3-1-4-8-13)15(18)17-9-5-2-6-10-17/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKeyFCWLKACSSGSTBN-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 35550966
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2378185
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 2803264
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 72978662) is 3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile is N#CC(=Cc1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of 3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is FCWLKACSSGSTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c16-12-14(11-13-7-3-1-4-8-13)15(18)17-9-5-2-6-10-17/h1,3-4,7-8,11H,2,5-6,9-10H2.
What are the key properties of 3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile?
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 240.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 72978662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).