5-bromo-1-methylpyrrole-3-carboxylic acid

C6H6BrNO2 — CID 79113546

IUPAC5-bromo-1-methylpyrrole-3-carboxylic acid
SMILESCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C6H6BrNO2/c1-8-3-4(6(9)10)2-5(8)7/h2-3H,1H3,(H,9,10)
InChIKeyAKKMKWRLBFUUMQ-UHFFFAOYSA-N
MW204.02 g/mol
LogP1.49
Rot. Bonds1

About 5-bromo-1-methylpyrrole-3-carboxylic acid

5-bromo-1-methylpyrrole-3-carboxylic acid (PubChem CID 79113546) has the molecular formula C6H6BrNO2 and a molecular weight of 204.02 g/mol. Its IUPAC name is 5-bromo-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-methylpyrrole-3-carboxylic acid
PubChem CID79113546
Molecular FormulaC6H6BrNO2
Molecular Weight204.02 g/mol
Exact Mass202.96
IUPAC Name5-bromo-1-methylpyrrole-3-carboxylic acid
SMILESCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C6H6BrNO2/c1-8-3-4(6(9)10)2-5(8)7/h2-3H,1H3,(H,9,10)
InChIKeyAKKMKWRLBFUUMQ-UHFFFAOYSA-N
XLogP1.49
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.02
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methylpyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-methylpyrrole-3-carboxylic acid (CID 79113546) is 5-bromo-1-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-methylpyrrole-3-carboxylic acid is Cn1cc(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-1-methylpyrrole-3-carboxylic acid?
The InChIKey is AKKMKWRLBFUUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2/c1-8-3-4(6(9)10)2-5(8)7/h2-3H,1H3,(H,9,10).
What are the key properties of 5-bromo-1-methylpyrrole-3-carboxylic acid?
5-bromo-1-methylpyrrole-3-carboxylic acid has a molecular weight of 204.02 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 79113546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).