methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate

C8H7BrO3S — CID 86640017

IUPACmethyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate
SMILESCOC(=O)C(C=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrO3S/c1-12-8(11)5(4-10)6-2-3-7(9)13-6/h2-5H,1H3
InChIKeyYNUKMYFBMGJVPX-UHFFFAOYSA-N
MW263.11 g/mol
LogP1.97
Rot. Bonds3

About methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate

methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate (PubChem CID 86640017) has the molecular formula C8H7BrO3S and a molecular weight of 263.11 g/mol. Its IUPAC name is methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate
PubChem CID86640017
Molecular FormulaC8H7BrO3S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Namemethyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate
SMILESCOC(=O)C(C=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrO3S/c1-12-8(11)5(4-10)6-2-3-7(9)13-6/h2-5H,1H3
InChIKeyYNUKMYFBMGJVPX-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate?
The IUPAC name of methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate (CID 86640017) is methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate?
The canonical SMILES for methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate is COC(=O)C(C=O)c1ccc(Br)s1.
What is the InChIKey of methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate?
The InChIKey is YNUKMYFBMGJVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3S/c1-12-8(11)5(4-10)6-2-3-7(9)13-6/h2-5H,1H3.
What are the key properties of methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate?
methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate has a molecular weight of 263.11 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate is sourced from PubChem (CID 86640017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).