2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile

C9H15ClN2O — CID 114797617

IUPAC2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CC(Cl)CN1CCC(CCO)C1
InChIInChI=1S/C9H15ClN2O/c10-9(5-11)7-12-3-1-8(6-12)2-4-13/h8-9,13H,1-4,6-7H2
InChIKeyJTODYUAKNZMKRJ-UHFFFAOYSA-N
MW202.68 g/mol
LogP0.82
Rot. Bonds4

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

2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile (PubChem CID 114797617) has the molecular formula C9H15ClN2O and a molecular weight of 202.68 g/mol. Its IUPAC name is 2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile
PubChem CID114797617
Molecular FormulaC9H15ClN2O
Molecular Weight202.68 g/mol
Exact Mass202.09
IUPAC Name2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CC(Cl)CN1CCC(CCO)C1
InChIInChI=1S/C9H15ClN2O/c10-9(5-11)7-12-3-1-8(6-12)2-4-13/h8-9,13H,1-4,6-7H2
InChIKeyJTODYUAKNZMKRJ-UHFFFAOYSA-N
XLogP0.82
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile (CID 114797617) is 2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile is N#CC(Cl)CN1CCC(CCO)C1.
What is the InChIKey of 2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile?
The InChIKey is JTODYUAKNZMKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O/c10-9(5-11)7-12-3-1-8(6-12)2-4-13/h8-9,13H,1-4,6-7H2.
What are the key properties of 2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile?
2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile has a molecular weight of 202.68 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 114797617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).