1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane

C10H18Br2N2O2 — CID 143056300

IUPAC1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane
SMILESCBr.CC(=O)N1CCN(C(=O)CCBr)CC1
InChIInChI=1S/C9H15BrN2O2.CH3Br/c1-8(13)11-4-6-12(7-5-11)9(14)2-3-10;1-2/h2-7H2,1H3;1H3
InChIKeyRBYMAYMVOVSQSV-UHFFFAOYSA-N
MW358.07 g/mol
LogP1.47
Rot. Bonds2

About 1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane

1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane (PubChem CID 143056300) has the molecular formula C10H18Br2N2O2 and a molecular weight of 358.07 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane
PubChem CID143056300
Molecular FormulaC10H18Br2N2O2
Molecular Weight358.07 g/mol
Exact Mass355.97
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane
SMILESCBr.CC(=O)N1CCN(C(=O)CCBr)CC1
InChIInChI=1S/C9H15BrN2O2.CH3Br/c1-8(13)11-4-6-12(7-5-11)9(14)2-3-10;1-2/h2-7H2,1H3;1H3
InChIKeyRBYMAYMVOVSQSV-UHFFFAOYSA-N
XLogP1.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.07
LogP ≤ 51.47
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

Pipobroman
CID 4842
1,4-Dipropionylpiperazine
CID 95171
1-(4-Acetylpiperazin-1-yl)propan-1-one
CID 22956481
1-Acetyl-4-(2-bromoethyl)piperazine hydrobromide
CID 17381708
3-Bromo-1-(4-methylpiperazin-1-yl)propan-1-one hydrobromide
CID 86775434
N,N'-Bis(2-bromopropionyl)piperazine
CID 237581
1,1'-Piperazine-1,4-diylbis(3-bromo-2,2-dimethylpropan-1-one)
CID 245666
3-bromo-N-[2-[3-bromopropanoyl(methyl)amino]ethyl]-N-methylpropanamide
CID 142768224
1,1'-Piperazine-1,4-diylbis(2-bromo-2-methylpropan-1-one)
CID 237542
3-Bromo-1-[4-(3-bromo-2-methylpropanoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 245668
3-bromo-1-[(2S,5R)-4-(3-bromopropanoyl)-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 247150
4-(3-Bromopropionyl)-1-piperazinecarboxaldehyde
CID 19884010

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane (CID 143056300) is 1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane is CBr.CC(=O)N1CCN(C(=O)CCBr)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane?
The InChIKey is RBYMAYMVOVSQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O2.CH3Br/c1-8(13)11-4-6-12(7-5-11)9(14)2-3-10;1-2/h2-7H2,1H3;1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane?
1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane has a molecular weight of 358.07 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane is sourced from PubChem (CID 143056300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).