3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile

C13H15ClN2 — CID 82083241

IUPAC3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile
SMILESN#CC(Cc1ccccc1Cl)N1CCCC1
InChIInChI=1S/C13H15ClN2/c14-13-6-2-1-5-11(13)9-12(10-15)16-7-3-4-8-16/h1-2,5-6,12H,3-4,7-9H2
InChIKeyDBWAGIZXDMHNKH-UHFFFAOYSA-N
MW234.73 g/mol
LogP2.87
Rot. Bonds3

About 3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile

3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile (PubChem CID 82083241) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile
PubChem CID82083241
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile
SMILESN#CC(Cc1ccccc1Cl)N1CCCC1
InChIInChI=1S/C13H15ClN2/c14-13-6-2-1-5-11(13)9-12(10-15)16-7-3-4-8-16/h1-2,5-6,12H,3-4,7-9H2
InChIKeyDBWAGIZXDMHNKH-UHFFFAOYSA-N
XLogP2.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile
CID 959169
3-(2-chlorophenyl)-2-piperidin-1-ylpropan-1-amine
CID 82088060
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337903
3-(4-fluorophenyl)-2-pyrrolidin-1-ylpropanenitrile
CID 82079287
3-(2-chlorophenyl)-2-phenylpropanenitrile
CID 82084814
3-(2-methoxyphenyl)-2-morpholin-4-ylpropanenitrile
CID 82086119
2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile
CID 82300086
3-(2-chlorophenyl)-2-(2-fluorophenyl)propanenitrile
CID 82139412
(2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449736
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
2-[(2-chlorophenyl)methylsulfinyl]propanenitrile
CID 103291281
(2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 95173039

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile (CID 82083241) is 3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile is N#CC(Cc1ccccc1Cl)N1CCCC1.
What is the InChIKey of 3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile?
The InChIKey is DBWAGIZXDMHNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c14-13-6-2-1-5-11(13)9-12(10-15)16-7-3-4-8-16/h1-2,5-6,12H,3-4,7-9H2.
What are the key properties of 3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile?
3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile has a molecular weight of 234.73 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 82083241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).