2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

C13H15N3O — CID 2803264

IUPAC2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc[nH]1)C(=O)N1CCCCC1
InChIInChI=1S/C13H15N3O/c14-10-11(9-12-5-4-6-15-12)13(17)16-7-2-1-3-8-16/h4-6,9,15H,1-3,7-8H2
InChIKeyNSTFNUWWMSNXQS-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds2

About 2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 2803264) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID2803264
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc[nH]1)C(=O)N1CCCCC1
InChIInChI=1S/C13H15N3O/c14-10-11(9-12-5-4-6-15-12)13(17)16-7-2-1-3-8-16/h4-6,9,15H,1-3,7-8H2
InChIKeyNSTFNUWWMSNXQS-UHFFFAOYSA-N
XLogP1.93
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
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

2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 787996
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(Z)-3-(1H-indol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2390471
(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 71250195
(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2378185
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(Z)-2-cyano-N-cyclopropyl-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 787842
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 126384232
(E)-3-(6-methyl-2-pyridinyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126375367

Frequently Asked Questions

What is the IUPAC name of 2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 2803264) is 2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc[nH]1)C(=O)N1CCCCC1.
What is the InChIKey of 2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is NSTFNUWWMSNXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-10-11(9-12-5-4-6-15-12)13(17)16-7-2-1-3-8-16/h4-6,9,15H,1-3,7-8H2.
What are the key properties of 2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile has a molecular weight of 229.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2803264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).