1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione

C10H10BrNO2S — CID 82124402

IUPAC1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CC1)c1ccc(Br)s1
InChIInChI=1S/C10H10BrNO2S/c11-9-3-2-8(15-9)7(13)1-4-10(14)12-5-6-12/h2-3H,1,4-6H2
InChIKeyKKYPVWOMNDGZRI-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.32
Rot. Bonds4

About 1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione

1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione (PubChem CID 82124402) has the molecular formula C10H10BrNO2S and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione
PubChem CID82124402
Molecular FormulaC10H10BrNO2S
Molecular Weight288.17 g/mol
Exact Mass286.96
IUPAC Name1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CC1)c1ccc(Br)s1
InChIInChI=1S/C10H10BrNO2S/c11-9-3-2-8(15-9)7(13)1-4-10(14)12-5-6-12/h2-3H,1,4-6H2
InChIKeyKKYPVWOMNDGZRI-UHFFFAOYSA-N
XLogP2.32
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110805994
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
2-(4-acetylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)ethanone
CID 43227756
1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60776287
5-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)thiophene-2-carboxamide
CID 47250893
1-(5-bromothiophen-2-yl)-4-hydroxybutan-1-one
CID 82119052
1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 134021698
1,3-bis(5-bromothiophen-2-yl)propan-1-one
CID 71671757
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55631701
1-(5-bromothiophen-2-yl)-3-cyclopentylpropan-1-one
CID 61103392
1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
CID 43073096
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 55906191

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione?
The IUPAC name of 1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione (CID 82124402) is 1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CC1)c1ccc(Br)s1.
What is the InChIKey of 1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione?
The InChIKey is KKYPVWOMNDGZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2S/c11-9-3-2-8(15-9)7(13)1-4-10(14)12-5-6-12/h2-3H,1,4-6H2.
What are the key properties of 1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione?
1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione has a molecular weight of 288.17 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione is sourced from PubChem (CID 82124402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).