5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid

C8H6BrNO2 — CID 79113729

IUPAC5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid
SMILESC#CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C8H6BrNO2/c1-2-3-10-5-6(8(11)12)4-7(10)9/h1,4-5H,3H2,(H,11,12)
InChIKeySYZBLSOMLHWYDR-UHFFFAOYSA-N
MW228.04 g/mol
LogP1.58
Rot. Bonds2

About 5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid

5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid (PubChem CID 79113729) has the molecular formula C8H6BrNO2 and a molecular weight of 228.04 g/mol. Its IUPAC name is 5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid
PubChem CID79113729
Molecular FormulaC8H6BrNO2
Molecular Weight228.04 g/mol
Exact Mass226.96
IUPAC Name5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid
SMILESC#CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C8H6BrNO2/c1-2-3-10-5-6(8(11)12)4-7(10)9/h1,4-5H,3H2,(H,11,12)
InChIKeySYZBLSOMLHWYDR-UHFFFAOYSA-N
XLogP1.58
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid (CID 79113729) is 5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid is C#CCn1cc(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid?
The InChIKey is SYZBLSOMLHWYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2/c1-2-3-10-5-6(8(11)12)4-7(10)9/h1,4-5H,3H2,(H,11,12).
What are the key properties of 5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid?
5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid has a molecular weight of 228.04 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-prop-2-ynylpyrrole-3-carboxylic acid is sourced from PubChem (CID 79113729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).