2-chloro-1-(4-methylpiperazin-1-yl)ethanone

C7H13ClN2O — CID 818173

IUPAC2-chloro-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CCl)CC1
InChIInChI=1S/C7H13ClN2O/c1-9-2-4-10(5-3-9)7(11)6-8/h2-6H2,1H3
InChIKeyOTHMDVZIZBUTIE-UHFFFAOYSA-N
MW176.65 g/mol
LogP-0.00
Rot. Bonds1

About 2-chloro-1-(4-methylpiperazin-1-yl)ethanone

2-chloro-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 818173) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is 2-chloro-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID818173
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name2-chloro-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CCl)CC1
InChIInChI=1S/C7H13ClN2O/c1-9-2-4-10(5-3-9)7(11)6-8/h2-6H2,1H3
InChIKeyOTHMDVZIZBUTIE-UHFFFAOYSA-N
XLogP-0.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(4-methylpiperazin-1-yl)ethanone (CID 818173) is 2-chloro-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CCl)CC1.
What is the InChIKey of 2-chloro-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OTHMDVZIZBUTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN2O/c1-9-2-4-10(5-3-9)7(11)6-8/h2-6H2,1H3.
What are the key properties of 2-chloro-1-(4-methylpiperazin-1-yl)ethanone?
2-chloro-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 176.65 g/mol, XLogP of -0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 818173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).