3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile

C14H17ClN2 — CID 170957961

IUPAC3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
SMILESCC1CCN(CCc2cc(Cl)cc(C#N)c2)C1
InChIInChI=1S/C14H17ClN2/c1-11-2-4-17(10-11)5-3-12-6-13(9-16)8-14(15)7-12/h6-8,11H,2-5,10H2,1H3
InChIKeyXGSXOKYTEBBYPW-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.10
Rot. Bonds3

About 3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile

3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile (PubChem CID 170957961) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
PubChem CID170957961
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
SMILESCC1CCN(CCc2cc(Cl)cc(C#N)c2)C1
InChIInChI=1S/C14H17ClN2/c1-11-2-4-17(10-11)5-3-12-6-13(9-16)8-14(15)7-12/h6-8,11H,2-5,10H2,1H3
InChIKeyXGSXOKYTEBBYPW-UHFFFAOYSA-N
XLogP3.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile (CID 170957961) is 3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile is CC1CCN(CCc2cc(Cl)cc(C#N)c2)C1.
What is the InChIKey of 3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
The InChIKey is XGSXOKYTEBBYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-11-2-4-17(10-11)5-3-12-6-13(9-16)8-14(15)7-12/h6-8,11H,2-5,10H2,1H3.
What are the key properties of 3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 170957961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).