5-bromo-1H-pyrrole-3-carboxylic acid

C5H4BrNO2 — CID 50990522

IUPAC5-bromo-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(Br)c1
InChIInChI=1S/C5H4BrNO2/c6-4-1-3(2-7-4)5(8)9/h1-2,7H,(H,8,9)
InChIKeyDMYKYJWBQOBZGP-UHFFFAOYSA-N
MW190.00 g/mol
LogP1.48
Rot. Bonds1

About 5-bromo-1H-pyrrole-3-carboxylic acid

5-bromo-1H-pyrrole-3-carboxylic acid (PubChem CID 50990522) has the molecular formula C5H4BrNO2 and a molecular weight of 190.00 g/mol. Its IUPAC name is 5-bromo-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1H-pyrrole-3-carboxylic acid
PubChem CID50990522
Molecular FormulaC5H4BrNO2
Molecular Weight190.00 g/mol
Exact Mass188.94
IUPAC Name5-bromo-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(Br)c1
InChIInChI=1S/C5H4BrNO2/c6-4-1-3(2-7-4)5(8)9/h1-2,7H,(H,8,9)
InChIKeyDMYKYJWBQOBZGP-UHFFFAOYSA-N
XLogP1.48
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.00
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1H-pyrrole-3-carboxylic acid (CID 50990522) is 5-bromo-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1H-pyrrole-3-carboxylic acid is O=C(O)c1c[nH]c(Br)c1.
What is the InChIKey of 5-bromo-1H-pyrrole-3-carboxylic acid?
The InChIKey is DMYKYJWBQOBZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2/c6-4-1-3(2-7-4)5(8)9/h1-2,7H,(H,8,9).
What are the key properties of 5-bromo-1H-pyrrole-3-carboxylic acid?
5-bromo-1H-pyrrole-3-carboxylic acid has a molecular weight of 190.00 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 50990522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).