(Z)-3-bromo-4-hydroxy-2-oxobut-3-enal

C4H3BrO3 — CID 131861107

IUPAC(Z)-3-bromo-4-hydroxy-2-oxobut-3-enal
SMILESO=CC(=O)/C(Br)=C/O
InChIInChI=1S/C4H3BrO3/c5-3(1-6)4(8)2-7/h1-2,6H/b3-1-
InChIKeyGHYFNXJKQLYKJG-IWQZZHSRSA-N
MW178.97 g/mol
LogP0.55
Rot. Bonds2

About (Z)-3-bromo-4-hydroxy-2-oxobut-3-enal

(Z)-3-bromo-4-hydroxy-2-oxobut-3-enal (PubChem CID 131861107) has the molecular formula C4H3BrO3 and a molecular weight of 178.97 g/mol. Its IUPAC name is (Z)-3-bromo-4-hydroxy-2-oxobut-3-enal.

Molecular Properties

Compound Name(Z)-3-bromo-4-hydroxy-2-oxobut-3-enal
PubChem CID131861107
Molecular FormulaC4H3BrO3
Molecular Weight178.97 g/mol
Exact Mass177.93
IUPAC Name(Z)-3-bromo-4-hydroxy-2-oxobut-3-enal
SMILESO=CC(=O)/C(Br)=C/O
InChIInChI=1S/C4H3BrO3/c5-3(1-6)4(8)2-7/h1-2,6H/b3-1-
InChIKeyGHYFNXJKQLYKJG-IWQZZHSRSA-N
XLogP0.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.97
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,5E)-5-bromo-2-methyl-4-oxohepta-2,5-dienal
CID 146176919
hydroxyformaldehyde
CID 11672690
carbonic acid;formic acid
CID 87787770
4,4,4-trifluoro-2,3-dioxobutanal
CID 167993212
(Z)-2-bromo-4-oxobut-2-enoic acid
CID 20614358
3-hydroxy-2-methylprop-2-enal
CID 3036625
2-bromoprop-1-en-1-ol
CID 71347780
CID 88703991
CID 88703991
formic acid;nickel
CID 57484767
formic acid;methane
CID 174325253
formic acid;neodymium
CID 174714539
CID 131858412
CID 131858412

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-4-hydroxy-2-oxobut-3-enal?
The IUPAC name of (Z)-3-bromo-4-hydroxy-2-oxobut-3-enal (CID 131861107) is (Z)-3-bromo-4-hydroxy-2-oxobut-3-enal.
What is the SMILES notation for (Z)-3-bromo-4-hydroxy-2-oxobut-3-enal?
The canonical SMILES for (Z)-3-bromo-4-hydroxy-2-oxobut-3-enal is O=CC(=O)/C(Br)=C/O.
What is the InChIKey of (Z)-3-bromo-4-hydroxy-2-oxobut-3-enal?
The InChIKey is GHYFNXJKQLYKJG-IWQZZHSRSA-N. The full InChI is InChI=1S/C4H3BrO3/c5-3(1-6)4(8)2-7/h1-2,6H/b3-1-.
What are the key properties of (Z)-3-bromo-4-hydroxy-2-oxobut-3-enal?
(Z)-3-bromo-4-hydroxy-2-oxobut-3-enal has a molecular weight of 178.97 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-4-hydroxy-2-oxobut-3-enal is sourced from PubChem (CID 131861107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).