2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile

C13H15ClN2 — CID 112698427

IUPAC2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
SMILESCCC1CCN(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C13H15ClN2/c1-2-10-5-6-16(9-10)12-4-3-11(8-15)13(14)7-12/h3-4,7,10H,2,5-6,9H2,1H3
InChIKeyCXPROZWAGXESBT-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.45
Rot. Bonds2

About 2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile

2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile (PubChem CID 112698427) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
PubChem CID112698427
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
SMILESCCC1CCN(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C13H15ClN2/c1-2-10-5-6-16(9-10)12-4-3-11(8-15)13(14)7-12/h3-4,7,10H,2,5-6,9H2,1H3
InChIKeyCXPROZWAGXESBT-UHFFFAOYSA-N
XLogP3.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
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4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile
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2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
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2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile
CID 113416873
5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
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2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
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1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
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N-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]ethanamine
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile (CID 112698427) is 2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile is CCC1CCN(c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile?
The InChIKey is CXPROZWAGXESBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-2-10-5-6-16(9-10)12-4-3-11(8-15)13(14)7-12/h3-4,7,10H,2,5-6,9H2,1H3.
What are the key properties of 2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile?
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile has a molecular weight of 234.73 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 112698427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).