methyl 2-bromo-3-oxoprop-2-enoate

C4H3BrO3 — CID 137497305

IUPACmethyl 2-bromo-3-oxoprop-2-enoate
SMILESCOC(=O)C(Br)=C=O
InChIInChI=1S/C4H3BrO3/c1-8-4(7)3(5)2-6/h1H3
InChIKeyCARBZIJGMIXACE-UHFFFAOYSA-N
MW178.97 g/mol
LogP0.27
Rot. Bonds1

About methyl 2-bromo-3-oxoprop-2-enoate

methyl 2-bromo-3-oxoprop-2-enoate (PubChem CID 137497305) has the molecular formula C4H3BrO3 and a molecular weight of 178.97 g/mol. Its IUPAC name is methyl 2-bromo-3-oxoprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-oxoprop-2-enoate
PubChem CID137497305
Molecular FormulaC4H3BrO3
Molecular Weight178.97 g/mol
Exact Mass177.93
IUPAC Namemethyl 2-bromo-3-oxoprop-2-enoate
SMILESCOC(=O)C(Br)=C=O
InChIInChI=1S/C4H3BrO3/c1-8-4(7)3(5)2-6/h1H3
InChIKeyCARBZIJGMIXACE-UHFFFAOYSA-N
XLogP0.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.97
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl oxalate
CID 11120
methyl 3-methyl-2,4-dioxobut-3-enoate
CID 15062325
dimethyl oxalate;hydrochloride
CID 172754902
methyl (Z)-2-bromobut-2-enoate
CID 6372571
methyl (E)-3-bromo-2,3-diiodoprop-2-enoate
CID 88727299
ethenone;methanol;methyl acetate
CID 158877266
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10905046
methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate
CID 175460698
2-methoxy-2-oxoacetic acid;bis(yttrium)
CID 58923801
methyl 2-oxopropanoate;hydrate
CID 172759960

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-oxoprop-2-enoate?
The IUPAC name of methyl 2-bromo-3-oxoprop-2-enoate (CID 137497305) is methyl 2-bromo-3-oxoprop-2-enoate.
What is the SMILES notation for methyl 2-bromo-3-oxoprop-2-enoate?
The canonical SMILES for methyl 2-bromo-3-oxoprop-2-enoate is COC(=O)C(Br)=C=O.
What is the InChIKey of methyl 2-bromo-3-oxoprop-2-enoate?
The InChIKey is CARBZIJGMIXACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrO3/c1-8-4(7)3(5)2-6/h1H3.
What are the key properties of methyl 2-bromo-3-oxoprop-2-enoate?
methyl 2-bromo-3-oxoprop-2-enoate has a molecular weight of 178.97 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-oxoprop-2-enoate is sourced from PubChem (CID 137497305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).