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

C7H12ClNO — CID 55303119

IUPAC3-(2-chloroethyl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(CCCl)C1=O
InChIInChI=1S/C7H12ClNO/c1-9-5-3-6(2-4-8)7(9)10/h6H,2-5H2,1H3
InChIKeyDIEGOQSWRBBULV-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.09
Rot. Bonds2

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

3-(2-chloroethyl)-1-methylpyrrolidin-2-one (PubChem CID 55303119) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-methylpyrrolidin-2-one
PubChem CID55303119
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name3-(2-chloroethyl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(CCCl)C1=O
InChIInChI=1S/C7H12ClNO/c1-9-5-3-6(2-4-8)7(9)10/h6H,2-5H2,1H3
InChIKeyDIEGOQSWRBBULV-UHFFFAOYSA-N
XLogP1.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(2-chloroethyl)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(2-chloroethyl)-1-methylpyrrolidin-2-one (CID 55303119) is 3-(2-chloroethyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(2-chloroethyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(2-chloroethyl)-1-methylpyrrolidin-2-one is CN1CCC(CCCl)C1=O.
What is the InChIKey of 3-(2-chloroethyl)-1-methylpyrrolidin-2-one?
The InChIKey is DIEGOQSWRBBULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-9-5-3-6(2-4-8)7(9)10/h6H,2-5H2,1H3.
What are the key properties of 3-(2-chloroethyl)-1-methylpyrrolidin-2-one?
3-(2-chloroethyl)-1-methylpyrrolidin-2-one has a molecular weight of 161.63 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 55303119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).