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

C7H14Cl2N2O — CID 12563661

IUPAC2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCN1CCN(C(=O)CCl)CC1.Cl
InChIInChI=1S/C7H13ClN2O.ClH/c1-9-2-4-10(5-3-9)7(11)6-8;/h2-6H2,1H3;1H
InChIKeyXFUOEOASGSUIBP-UHFFFAOYSA-N
MW213.11 g/mol
LogP0.42
Rot. Bonds1

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

2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 12563661) has the molecular formula C7H14Cl2N2O and a molecular weight of 213.11 g/mol. Its IUPAC name is 2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID12563661
Molecular FormulaC7H14Cl2N2O
Molecular Weight213.11 g/mol
Exact Mass212.05
IUPAC Name2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCN1CCN(C(=O)CCl)CC1.Cl
InChIInChI=1S/C7H13ClN2O.ClH/c1-9-2-4-10(5-3-9)7(11)6-8;/h2-6H2,1H3;1H
InChIKeyXFUOEOASGSUIBP-UHFFFAOYSA-N
XLogP0.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 50.42
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;hydrochloride?
The IUPAC name of 2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride (CID 12563661) is 2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride is CN1CCN(C(=O)CCl)CC1.Cl.
What is the InChIKey of 2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is XFUOEOASGSUIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN2O.ClH/c1-9-2-4-10(5-3-9)7(11)6-8;/h2-6H2,1H3;1H.
What are the key properties of 2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
2-chloro-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 213.11 g/mol, XLogP of 0.42, 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;hydrochloride is sourced from PubChem (CID 12563661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).