4,5-dibromo-1-methylpyrrole-2-carboxylic acid

C6H5Br2NO2 — CID 12897106

IUPAC4,5-dibromo-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc(Br)c1Br
InChIInChI=1S/C6H5Br2NO2/c1-9-4(6(10)11)2-3(7)5(9)8/h2H,1H3,(H,10,11)
InChIKeyOZAXVWIMCAEERV-UHFFFAOYSA-N
MW282.92 g/mol
LogP2.25
Rot. Bonds1

About 4,5-dibromo-1-methylpyrrole-2-carboxylic acid

4,5-dibromo-1-methylpyrrole-2-carboxylic acid (PubChem CID 12897106) has the molecular formula C6H5Br2NO2 and a molecular weight of 282.92 g/mol. Its IUPAC name is 4,5-dibromo-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dibromo-1-methylpyrrole-2-carboxylic acid
PubChem CID12897106
Molecular FormulaC6H5Br2NO2
Molecular Weight282.92 g/mol
Exact Mass280.87
IUPAC Name4,5-dibromo-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc(Br)c1Br
InChIInChI=1S/C6H5Br2NO2/c1-9-4(6(10)11)2-3(7)5(9)8/h2H,1H3,(H,10,11)
InChIKeyOZAXVWIMCAEERV-UHFFFAOYSA-N
XLogP2.25
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.92
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4,5-dibromo-1-methylpyrrole-2-carboxylic acid (CID 12897106) is 4,5-dibromo-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4,5-dibromo-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4,5-dibromo-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)cc(Br)c1Br.
What is the InChIKey of 4,5-dibromo-1-methylpyrrole-2-carboxylic acid?
The InChIKey is OZAXVWIMCAEERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2NO2/c1-9-4(6(10)11)2-3(7)5(9)8/h2H,1H3,(H,10,11).
What are the key properties of 4,5-dibromo-1-methylpyrrole-2-carboxylic acid?
4,5-dibromo-1-methylpyrrole-2-carboxylic acid has a molecular weight of 282.92 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 12897106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).