4,5-dibromo-3-methoxythiophene-2-carboxylic acid

C6H4Br2O3S — CID 66697784

IUPAC4,5-dibromo-3-methoxythiophene-2-carboxylic acid
SMILESCOc1c(C(=O)O)sc(Br)c1Br
InChIInChI=1S/C6H4Br2O3S/c1-11-3-2(7)5(8)12-4(3)6(9)10/h1H3,(H,9,10)
InChIKeyKRPZDVMWQRIHOA-UHFFFAOYSA-N
MW315.97 g/mol
LogP2.98
Rot. Bonds2

About 4,5-dibromo-3-methoxythiophene-2-carboxylic acid

4,5-dibromo-3-methoxythiophene-2-carboxylic acid (PubChem CID 66697784) has the molecular formula C6H4Br2O3S and a molecular weight of 315.97 g/mol. Its IUPAC name is 4,5-dibromo-3-methoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dibromo-3-methoxythiophene-2-carboxylic acid
PubChem CID66697784
Molecular FormulaC6H4Br2O3S
Molecular Weight315.97 g/mol
Exact Mass313.82
IUPAC Name4,5-dibromo-3-methoxythiophene-2-carboxylic acid
SMILESCOc1c(C(=O)O)sc(Br)c1Br
InChIInChI=1S/C6H4Br2O3S/c1-11-3-2(7)5(8)12-4(3)6(9)10/h1H3,(H,9,10)
InChIKeyKRPZDVMWQRIHOA-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.97
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-3-methoxythiophene-2-carboxylic acid?
The IUPAC name of 4,5-dibromo-3-methoxythiophene-2-carboxylic acid (CID 66697784) is 4,5-dibromo-3-methoxythiophene-2-carboxylic acid.
What is the SMILES notation for 4,5-dibromo-3-methoxythiophene-2-carboxylic acid?
The canonical SMILES for 4,5-dibromo-3-methoxythiophene-2-carboxylic acid is COc1c(C(=O)O)sc(Br)c1Br.
What is the InChIKey of 4,5-dibromo-3-methoxythiophene-2-carboxylic acid?
The InChIKey is KRPZDVMWQRIHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2O3S/c1-11-3-2(7)5(8)12-4(3)6(9)10/h1H3,(H,9,10).
What are the key properties of 4,5-dibromo-3-methoxythiophene-2-carboxylic acid?
4,5-dibromo-3-methoxythiophene-2-carboxylic acid has a molecular weight of 315.97 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-3-methoxythiophene-2-carboxylic acid is sourced from PubChem (CID 66697784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).