3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile

C9H15ClN2 — CID 12612443

IUPAC3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(CCCl)C1
InChIInChI=1S/C9H15ClN2/c10-4-2-9-3-7-12(8-9)6-1-5-11/h9H,1-4,6-8H2
InChIKeyQWGWKDALGBKBMD-UHFFFAOYSA-N
MW186.69 g/mol
LogP1.85
Rot. Bonds4

About 3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile

3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile (PubChem CID 12612443) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile
PubChem CID12612443
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(CCCl)C1
InChIInChI=1S/C9H15ClN2/c10-4-2-9-3-7-12(8-9)6-1-5-11/h9H,1-4,6-8H2
InChIKeyQWGWKDALGBKBMD-UHFFFAOYSA-N
XLogP1.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride
CID 69446979
3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine
CID 114800614
3-[4-(hydroxymethyl)piperidin-1-yl]propanenitrile
CID 43133161
3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine
CID 114800524
3-[3-(2-chloroethyl)pyrrolidin-1-yl]-N,N-dimethylpropan-1-amine
CID 114800653
3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile
CID 154661669
3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanenitrile
CID 60970004
3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine
CID 103037292
5-[3-(aminomethyl)pyrrolidin-1-yl]pentanenitrile
CID 62063600
3-(1-benzylpyrrolidin-3-yl)propanenitrile
CID 83909920
3-[4-(2-methylpropyl)piperidin-1-yl]propanenitrile
CID 142908728
2-(1-propylpyrrolidin-3-yl)acetonitrile
CID 66545592

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile (CID 12612443) is 3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile is N#CCCN1CCC(CCCl)C1.
What is the InChIKey of 3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile?
The InChIKey is QWGWKDALGBKBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c10-4-2-9-3-7-12(8-9)6-1-5-11/h9H,1-4,6-8H2.
What are the key properties of 3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile?
3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile has a molecular weight of 186.69 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 12612443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).