3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile

C11H18N2 — CID 166489126

IUPAC3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile
SMILESC/C=C\CC1CCCN1CCC#N
InChIInChI=1S/C11H18N2/c1-2-3-6-11-7-4-9-13(11)10-5-8-12/h2-3,11H,4-7,9-10H2,1H3/b3-2-
InChIKeyDPLCPIWGAOMXBS-IHWYPQMZSA-N
MW178.28 g/mol
LogP2.33
Rot. Bonds4

About 3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile

3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile (PubChem CID 166489126) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile
PubChem CID166489126
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile
SMILESC/C=C\CC1CCCN1CCC#N
InChIInChI=1S/C11H18N2/c1-2-3-6-11-7-4-9-13(11)10-5-8-12/h2-3,11H,4-7,9-10H2,1H3/b3-2-
InChIKeyDPLCPIWGAOMXBS-IHWYPQMZSA-N
XLogP2.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 45088390
3-[2-(aminomethyl)pyrrolidin-1-yl]propanenitrile
CID 73062219
methyl 2-[1-(2-cyanoethyl)piperidin-2-yl]acetate
CID 62028861
3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile
CID 58048629
5-(2-propylpiperidin-1-yl)pentanenitrile
CID 83056574
(2S)-1-(2-cyanoethyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 59131193
4-[2-(chloromethyl)piperidin-1-yl]butanenitrile
CID 12577372
(1-but-2-enylpyrrolidin-2-yl)methanol
CID 76932279
4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile
CID 111490109
3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)propanenitrile
CID 62273055
tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
CID 80709651
2-[1-(3,3-difluorobutyl)piperidin-2-yl]acetonitrile
CID 84681793

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile (CID 166489126) is 3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile is C/C=C\CC1CCCN1CCC#N.
What is the InChIKey of 3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile?
The InChIKey is DPLCPIWGAOMXBS-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-3-6-11-7-4-9-13(11)10-5-8-12/h2-3,11H,4-7,9-10H2,1H3/b3-2-.
What are the key properties of 3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile?
3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile has a molecular weight of 178.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-but-2-enyl]pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 166489126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).