3-(chloromethyl)-1-methylpyrrolidin-2-one

C6H10ClNO — CID 131349831

IUPAC3-(chloromethyl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(CCl)C1=O
InChIInChI=1S/C6H10ClNO/c1-8-3-2-5(4-7)6(8)9/h5H,2-4H2,1H3
InChIKeyLZIULANFJFKUTR-UHFFFAOYSA-N
MW147.60 g/mol
LogP0.70
Rot. Bonds1

About 3-(chloromethyl)-1-methylpyrrolidin-2-one

3-(chloromethyl)-1-methylpyrrolidin-2-one (PubChem CID 131349831) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is 3-(chloromethyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-1-methylpyrrolidin-2-one
PubChem CID131349831
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name3-(chloromethyl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(CCl)C1=O
InChIInChI=1S/C6H10ClNO/c1-8-3-2-5(4-7)6(8)9/h5H,2-4H2,1H3
InChIKeyLZIULANFJFKUTR-UHFFFAOYSA-N
XLogP0.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.60
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-1-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(chloromethyl)-1-methylpyrrolidin-2-one (CID 131349831) is 3-(chloromethyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(chloromethyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(chloromethyl)-1-methylpyrrolidin-2-one is CN1CCC(CCl)C1=O.
What is the InChIKey of 3-(chloromethyl)-1-methylpyrrolidin-2-one?
The InChIKey is LZIULANFJFKUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO/c1-8-3-2-5(4-7)6(8)9/h5H,2-4H2,1H3.
What are the key properties of 3-(chloromethyl)-1-methylpyrrolidin-2-one?
3-(chloromethyl)-1-methylpyrrolidin-2-one has a molecular weight of 147.60 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 131349831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).