4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine

C12H11I2NO2 — CID 90861782

IUPAC4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine
SMILESCc1ccc(-c2c[nH]cc2C(=O)O)cc1.II
InChIInChI=1S/C12H11NO2.I2/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12(14)15;1-2/h2-7,13H,1H3,(H,14,15);
InChIKeyDFIXAQLZYXMZSE-UHFFFAOYSA-N
MW455.03 g/mol
LogP4.46
Rot. Bonds2

About 4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine

4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine (PubChem CID 90861782) has the molecular formula C12H11I2NO2 and a molecular weight of 455.03 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine.

Molecular Properties

Compound Name4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine
PubChem CID90861782
Molecular FormulaC12H11I2NO2
Molecular Weight455.03 g/mol
Exact Mass454.89
IUPAC Name4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine
SMILESCc1ccc(-c2c[nH]cc2C(=O)O)cc1.II
InChIInChI=1S/C12H11NO2.I2/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12(14)15;1-2/h2-7,13H,1H3,(H,14,15);
InChIKeyDFIXAQLZYXMZSE-UHFFFAOYSA-N
XLogP4.46
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.03
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine 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-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine?
The IUPAC name of 4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine (CID 90861782) is 4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine.
What is the SMILES notation for 4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine?
The canonical SMILES for 4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine is Cc1ccc(-c2c[nH]cc2C(=O)O)cc1.II.
What is the InChIKey of 4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine?
The InChIKey is DFIXAQLZYXMZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.I2/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12(14)15;1-2/h2-7,13H,1H3,(H,14,15);.
What are the key properties of 4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine?
4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine has a molecular weight of 455.03 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine is sourced from PubChem (CID 90861782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).