4-(2-chloroethyl)-1-methylpiperazin-2-one

C7H13ClN2O — CID 125497778

IUPAC4-(2-chloroethyl)-1-methylpiperazin-2-one
SMILESCN1CCN(CCCl)CC1=O
InChIInChI=1S/C7H13ClN2O/c1-9-4-5-10(3-2-8)6-7(9)11/h2-6H2,1H3
InChIKeyIQDFZWDJVVIGHH-UHFFFAOYSA-N
MW176.65 g/mol
LogP-0.00
Rot. Bonds2

About 4-(2-chloroethyl)-1-methylpiperazin-2-one

4-(2-chloroethyl)-1-methylpiperazin-2-one (PubChem CID 125497778) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-methylpiperazin-2-one
PubChem CID125497778
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name4-(2-chloroethyl)-1-methylpiperazin-2-one
SMILESCN1CCN(CCCl)CC1=O
InChIInChI=1S/C7H13ClN2O/c1-9-4-5-10(3-2-8)6-7(9)11/h2-6H2,1H3
InChIKeyIQDFZWDJVVIGHH-UHFFFAOYSA-N
XLogP-0.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 5-0.00
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

2-Chloro-1-(4-methylpiperazin-1-yl)ethanone
CID 818173
2-[4-(2-chloroacetyl)piperazin-1-yl]-N,N-dimethylacetamide hydrochloride
CID 16196297
Acetamide, 2-(bis(2-chloroethyl)amino)-N,N-diethyl-, hydrochloride (1:1)
CID 121121
1-(4-Acetylpiperazin-1-yl)-2-chloroethan-1-one
CID 2050526
2-Chloro-1-(4-methylpiperazin-1-yl)ethan-1-one hydrochloride
CID 12563661
4-Methyl-3-oxopiperazine-1-carbonyl chloride
CID 15582244
1-Acetyl-4-(2-chloroethyl)piperazine hydrochloride
CID 17750329
1,4-Bis(chloromethyl)piperazine-2,5-dione
CID 308219
2-Chloro-1-[4-(3-trifluoromethyl)piperazin-1-yl] ethanone
CID 129824288
Piperazine, 1-(dichloroacetyl)-4-methyl-
CID 4410071
1,4-Dimethylpiperazin-2-one
CID 13449561
2-[4-(2-chloroacetyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 4961961

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-methylpiperazin-2-one?
The IUPAC name of 4-(2-chloroethyl)-1-methylpiperazin-2-one (CID 125497778) is 4-(2-chloroethyl)-1-methylpiperazin-2-one.
What is the SMILES notation for 4-(2-chloroethyl)-1-methylpiperazin-2-one?
The canonical SMILES for 4-(2-chloroethyl)-1-methylpiperazin-2-one is CN1CCN(CCCl)CC1=O.
What is the InChIKey of 4-(2-chloroethyl)-1-methylpiperazin-2-one?
The InChIKey is IQDFZWDJVVIGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN2O/c1-9-4-5-10(3-2-8)6-7(9)11/h2-6H2,1H3.
What are the key properties of 4-(2-chloroethyl)-1-methylpiperazin-2-one?
4-(2-chloroethyl)-1-methylpiperazin-2-one has a molecular weight of 176.65 g/mol, XLogP of -0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-methylpiperazin-2-one is sourced from PubChem (CID 125497778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).