2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane

C8H16BrClN2O — CID 161165311

IUPAC2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane
SMILESCCl.CN1CCN(C(=O)CBr)CC1
InChIInChI=1S/C7H13BrN2O.CH3Cl/c1-9-2-4-10(5-3-9)7(11)6-8;1-2/h2-6H2,1H3;1H3
InChIKeyUQLJOGCQTHYAQT-UHFFFAOYSA-N
MW271.59 g/mol
LogP1.01
Rot. Bonds1

About 2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane

2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane (PubChem CID 161165311) has the molecular formula C8H16BrClN2O and a molecular weight of 271.59 g/mol. Its IUPAC name is 2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane.

Molecular Properties

Compound Name2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane
PubChem CID161165311
Molecular FormulaC8H16BrClN2O
Molecular Weight271.59 g/mol
Exact Mass270.01
IUPAC Name2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane
SMILESCCl.CN1CCN(C(=O)CBr)CC1
InChIInChI=1S/C7H13BrN2O.CH3Cl/c1-9-2-4-10(5-3-9)7(11)6-8;1-2/h2-6H2,1H3;1H3
InChIKeyUQLJOGCQTHYAQT-UHFFFAOYSA-N
XLogP1.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.59
LogP ≤ 51.01
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

1-(4-Acetyl-1-piperazinyl)-2-bromo-ethanone
CID 63678519
2-Bromo-1-(4-methylpiperazin-1-yl)ethan-1-one hydrobromide
CID 71757144
1-[4-(2-Bromoethyl)piperazin-1-yl]ethanone
CID 1519117
1-Acetyl-4-(2-bromoethyl)piperazine hydrobromide
CID 17381708
2-Bromo-1-(4-methylpiperazin-1-yl)ethanone
CID 19844056
2-Bromo-1-(4-methylpiperazin-1-yl)ethanone hydrochloride
CID 19844062
2-Bromo-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 63680054
1-(4-Acetylpiperazin-1-yl)-2-bromoethanone;propane
CID 144694321
1-[4-(2-Bromoethyl)piperazin-1-yl]ethanone bromide
CID 49952017
1-(Bromoacetyl)-4-ethylpiperazine
CID 52984047
2-[4-(2-bromoacetyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 63678758
2-Bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone
CID 63679162

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane?
The IUPAC name of 2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane (CID 161165311) is 2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane.
What is the SMILES notation for 2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane?
The canonical SMILES for 2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane is CCl.CN1CCN(C(=O)CBr)CC1.
What is the InChIKey of 2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane?
The InChIKey is UQLJOGCQTHYAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O.CH3Cl/c1-9-2-4-10(5-3-9)7(11)6-8;1-2/h2-6H2,1H3;1H3.
What are the key properties of 2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane?
2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane has a molecular weight of 271.59 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane is sourced from PubChem (CID 161165311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).