2-bromobuta-2,3-dienoic acid

C4H3BrO2 — CID 177425183

IUPAC2-bromobuta-2,3-dienoic acid
SMILESC=C=C(Br)C(=O)O
InChIInChI=1S/C4H3BrO2/c1-2-3(5)4(6)7/h1H2,(H,6,7)
InChIKeyRZUKWTFPHFHXPD-UHFFFAOYSA-N
MW162.97 g/mol
LogP1.13
Rot. Bonds1

About 2-bromobuta-2,3-dienoic acid

2-bromobuta-2,3-dienoic acid (PubChem CID 177425183) has the molecular formula C4H3BrO2 and a molecular weight of 162.97 g/mol. Its IUPAC name is 2-bromobuta-2,3-dienoic acid.

Molecular Properties

Compound Name2-bromobuta-2,3-dienoic acid
PubChem CID177425183
Molecular FormulaC4H3BrO2
Molecular Weight162.97 g/mol
Exact Mass161.93
IUPAC Name2-bromobuta-2,3-dienoic acid
SMILESC=C=C(Br)C(=O)O
InChIInChI=1S/C4H3BrO2/c1-2-3(5)4(6)7/h1H2,(H,6,7)
InChIKeyRZUKWTFPHFHXPD-UHFFFAOYSA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.97
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methanimine;oxalic acid
CID 174274665
2-methylidenepropanedioic acid;hydrate
CID 158875494
ethenone;2,2,2-trifluoroacetic acid
CID 158998620
2-bromo-2-iminoacetic acid
CID 151498749
acetic acid;ethenone
CID 174780267
2,3,3-tribromoprop-2-enoic acid
CID 14227575
2,3-dihydroxybut-2-enedioic acid;dihydrate
CID 57347970
acetylene;carbonobromidic acid
CID 160881436
barium(2+);carbonobromidic acid;hydride
CID 174557761
1-hydroxypropa-1,2-dienyl hydrogen carbonate
CID 87866056
methanimine;2,2,2-trifluoroacetic acid
CID 87715622
propa-1,2-diene;prop-2-enoic acid
CID 87528700

Frequently Asked Questions

What is the IUPAC name of 2-bromobuta-2,3-dienoic acid?
The IUPAC name of 2-bromobuta-2,3-dienoic acid (CID 177425183) is 2-bromobuta-2,3-dienoic acid.
What is the SMILES notation for 2-bromobuta-2,3-dienoic acid?
The canonical SMILES for 2-bromobuta-2,3-dienoic acid is C=C=C(Br)C(=O)O.
What is the InChIKey of 2-bromobuta-2,3-dienoic acid?
The InChIKey is RZUKWTFPHFHXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrO2/c1-2-3(5)4(6)7/h1H2,(H,6,7).
What are the key properties of 2-bromobuta-2,3-dienoic acid?
2-bromobuta-2,3-dienoic acid has a molecular weight of 162.97 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobuta-2,3-dienoic acid is sourced from PubChem (CID 177425183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).