(Z)-2-bromo-4-oxobut-2-enoic acid

C4H3BrO3 — CID 20614358

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

About (Z)-2-bromo-4-oxobut-2-enoic acid

(Z)-2-bromo-4-oxobut-2-enoic acid (PubChem CID 20614358) has the molecular formula C4H3BrO3 and a molecular weight of 178.97 g/mol. Its IUPAC name is (Z)-2-bromo-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-bromo-4-oxobut-2-enoic acid
PubChem CID20614358
Molecular FormulaC4H3BrO3
Molecular Weight178.97 g/mol
Exact Mass177.93
IUPAC Name(Z)-2-bromo-4-oxobut-2-enoic acid
SMILESO=C/C=C(\Br)C(=O)O
InChIInChI=1S/C4H3BrO3/c5-3(1-2-6)4(7)8/h1-2H,(H,7,8)/b3-1-
InChIKeyAMJPKJIGTSQJNQ-IWQZZHSRSA-N
XLogP0.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
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 ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-iodoprop-2-enoic acid
CID 54348536
(E)-2-bromobut-2-enoic acid
CID 5383581
(Z)-2-iodo-4-oxobut-2-enoic acid
CID 151636828
cerium;lanthanum;oxalic acid;praseodymium
CID 174586700
2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 151904152
1-(2-bromo-2-carboxyethenyl)cyclopropane-1-carboxylic acid
CID 88684716
carbonic acid;formic acid;oxalic acid
CID 158955733
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
2-bromo-2-iminoacetic acid
CID 151498749
(E)-3-methyl-4-oxohex-2-enal
CID 59030233
carbonic acid;praseodymium
CID 131881617
2-bromo-3-(4-chlorophenyl)prop-2-enoic acid
CID 4737526

Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-bromo-4-oxobut-2-enoic acid (CID 20614358) is (Z)-2-bromo-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-bromo-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-bromo-4-oxobut-2-enoic acid is O=C/C=C(\Br)C(=O)O.
What is the InChIKey of (Z)-2-bromo-4-oxobut-2-enoic acid?
The InChIKey is AMJPKJIGTSQJNQ-IWQZZHSRSA-N. The full InChI is InChI=1S/C4H3BrO3/c5-3(1-2-6)4(7)8/h1-2H,(H,7,8)/b3-1-.
What are the key properties of (Z)-2-bromo-4-oxobut-2-enoic acid?
(Z)-2-bromo-4-oxobut-2-enoic acid has a molecular weight of 178.97 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-4-oxobut-2-enoic acid is sourced from PubChem (CID 20614358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).