4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one

C8H9BrN2O2 — CID 131062630

IUPAC4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)C#CBr
InChIInChI=1S/C8H9BrN2O2/c1-6-8(13)10-4-5-11(6)7(12)2-3-9/h6H,4-5H2,1H3,(H,10,13)
InChIKeyQLWFTTFMUGWFPK-UHFFFAOYSA-N
MW245.08 g/mol
LogP-0.31
Rot. Bonds

About 4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one

4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one (PubChem CID 131062630) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one
PubChem CID131062630
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)C#CBr
InChIInChI=1S/C8H9BrN2O2/c1-6-8(13)10-4-5-11(6)7(12)2-3-9/h6H,4-5H2,1H3,(H,10,13)
InChIKeyQLWFTTFMUGWFPK-UHFFFAOYSA-N
XLogP-0.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-3-methylpiperazin-2-one
CID 13190467
3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one
CID 107029810
(3S)-3-methyl-4-prop-2-enoylpiperazin-2-one
CID 129371182
4-[(2S)-2-aminopropanoyl]-3-methylpiperazin-2-one
CID 63606378
4-(2-ethylbutanoyl)-3-methylpiperazin-2-one
CID 63606068
(2S)-3-methyl-2-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 63607472
3-methyl-4-[2-methyl-2-(methylamino)propanoyl]piperazin-2-one
CID 63608112
4-(2-cyclopropylpropanoyl)-3-methylpiperazin-2-one
CID 79506767
3-methyl-4-(oxane-2-carbonyl)piperazin-2-one
CID 63607255
3-methyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 63606730
2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 104569931
3-methyl-4-(4-methylpyrrolidine-3-carbonyl)piperazin-2-one
CID 63714193

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one (CID 131062630) is 4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)C#CBr.
What is the InChIKey of 4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one?
The InChIKey is QLWFTTFMUGWFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-6-8(13)10-4-5-11(6)7(12)2-3-9/h6H,4-5H2,1H3,(H,10,13).
What are the key properties of 4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one?
4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one has a molecular weight of 245.08 g/mol, XLogP of -0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-2-ynoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 131062630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).