4-bromo-5-hydroxypent-3-en-2-one

C5H7BrO2 — CID 21347793

IUPAC4-bromo-5-hydroxypent-3-en-2-one
SMILESCC(=O)C=C(Br)CO
InChIInChI=1S/C5H7BrO2/c1-4(8)2-5(6)3-7/h2,7H,3H2,1H3
InChIKeyQNVHTSKTMAHITG-UHFFFAOYSA-N
MW179.01 g/mol
LogP0.85
Rot. Bonds2

About 4-bromo-5-hydroxypent-3-en-2-one

4-bromo-5-hydroxypent-3-en-2-one (PubChem CID 21347793) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is 4-bromo-5-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name4-bromo-5-hydroxypent-3-en-2-one
PubChem CID21347793
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name4-bromo-5-hydroxypent-3-en-2-one
SMILESCC(=O)C=C(Br)CO
InChIInChI=1S/C5H7BrO2/c1-4(8)2-5(6)3-7/h2,7H,3H2,1H3
InChIKeyQNVHTSKTMAHITG-UHFFFAOYSA-N
XLogP0.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 174537028
ethanol;tris(4-hydroxypent-3-en-2-one);titanium
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ethanol;4-hydroxypent-3-en-2-one;tantalum
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(Z)-4-methylhex-3-en-2-one
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pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
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tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium
CID 22465947
(Z)-2-bromohex-2-en-1-ol
CID 23238559
butan-2-one;4-methylpent-3-en-2-one
CID 87594966
1-hydroxypropan-2-one;hexahydrate
CID 173077690
1-hydroxypropan-2-one;methane
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1-hydroxypropan-2-one;octahydrate
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-hydroxypent-3-en-2-one?
The IUPAC name of 4-bromo-5-hydroxypent-3-en-2-one (CID 21347793) is 4-bromo-5-hydroxypent-3-en-2-one.
What is the SMILES notation for 4-bromo-5-hydroxypent-3-en-2-one?
The canonical SMILES for 4-bromo-5-hydroxypent-3-en-2-one is CC(=O)C=C(Br)CO.
What is the InChIKey of 4-bromo-5-hydroxypent-3-en-2-one?
The InChIKey is QNVHTSKTMAHITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-4(8)2-5(6)3-7/h2,7H,3H2,1H3.
What are the key properties of 4-bromo-5-hydroxypent-3-en-2-one?
4-bromo-5-hydroxypent-3-en-2-one has a molecular weight of 179.01 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-hydroxypent-3-en-2-one is sourced from PubChem (CID 21347793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).