3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile

C8H11ClN2O — CID 168508201

IUPAC3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CC(CCl)CC1=O
InChIInChI=1S/C8H11ClN2O/c9-5-7-4-8(12)11(6-7)3-1-2-10/h7H,1,3-6H2
InChIKeyORJIZUPIYHWVHY-UHFFFAOYSA-N
MW186.64 g/mol
LogP0.99
Rot. Bonds3

About 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile (PubChem CID 168508201) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile
PubChem CID168508201
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CC(CCl)CC1=O
InChIInChI=1S/C8H11ClN2O/c9-5-7-4-8(12)11(6-7)3-1-2-10/h7H,1,3-6H2
InChIKeyORJIZUPIYHWVHY-UHFFFAOYSA-N
XLogP0.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 50.99
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

3-(4-ethyl-2-oxopyrrolidin-1-yl)propanenitrile
CID 115825252
1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508223
4-(chloromethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168508234
4-(chloromethyl)-1-nonylpyrrolidin-2-one
CID 168507077
4-(chloromethyl)-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
CID 168508249
4-(chloromethyl)-1-[2-(ethylamino)ethyl]pyrrolidin-2-one
CID 168507131
4-(chloromethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168508177
4-(chloromethyl)-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pyrrolidin-2-one
CID 168508268
4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
CID 168507981
4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
CID 168508195
4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507284
4-(chloromethyl)-1-[2-(furan-3-yl)ethyl]pyrrolidin-2-one
CID 168508347

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile (CID 168508201) is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile is N#CCCN1CC(CCl)CC1=O.
What is the InChIKey of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile?
The InChIKey is ORJIZUPIYHWVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c9-5-7-4-8(12)11(6-7)3-1-2-10/h7H,1,3-6H2.
What are the key properties of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile?
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile has a molecular weight of 186.64 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 168508201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).