4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid

C11H14INO2 — CID 114606976

IUPAC4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid
SMILESCC1CCC(n2cc(I)cc2C(=O)O)C1
InChIInChI=1S/C11H14INO2/c1-7-2-3-9(4-7)13-6-8(12)5-10(13)11(14)15/h5-7,9H,2-4H2,1H3,(H,14,15)
InChIKeyNWTYBMCOGIMRLX-UHFFFAOYSA-N
MW319.14 g/mol
LogP3.15
Rot. Bonds2

About 4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid

4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid (PubChem CID 114606976) has the molecular formula C11H14INO2 and a molecular weight of 319.14 g/mol. Its IUPAC name is 4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid
PubChem CID114606976
Molecular FormulaC11H14INO2
Molecular Weight319.14 g/mol
Exact Mass319.01
IUPAC Name4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid
SMILESCC1CCC(n2cc(I)cc2C(=O)O)C1
InChIInChI=1S/C11H14INO2/c1-7-2-3-9(4-7)13-6-8(12)5-10(13)11(14)15/h5-7,9H,2-4H2,1H3,(H,14,15)
InChIKeyNWTYBMCOGIMRLX-UHFFFAOYSA-N
XLogP3.15
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-iodo-1-(3-methylcyclopentyl)pyrrole-2-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 4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid (CID 114606976) is 4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid is CC1CCC(n2cc(I)cc2C(=O)O)C1.
What is the InChIKey of 4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid?
The InChIKey is NWTYBMCOGIMRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO2/c1-7-2-3-9(4-7)13-6-8(12)5-10(13)11(14)15/h5-7,9H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid?
4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid has a molecular weight of 319.14 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).