4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid

C12H11NO2 — CID 45496738

IUPAC4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1cccc(-c2c[nH]c(C(=O)O)c2)c1
InChIInChI=1S/C12H11NO2/c1-8-3-2-4-9(5-8)10-6-11(12(14)15)13-7-10/h2-7,13H,1H3,(H,14,15)
InChIKeyLKKXISVRLIUFPT-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.69
Rot. Bonds2

About 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid

4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 45496738) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID45496738
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1cccc(-c2c[nH]c(C(=O)O)c2)c1
InChIInChI=1S/C12H11NO2/c1-8-3-2-4-9(5-8)10-6-11(12(14)15)13-7-10/h2-7,13H,1H3,(H,14,15)
InChIKeyLKKXISVRLIUFPT-UHFFFAOYSA-N
XLogP2.69
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid (CID 45496738) is 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid is Cc1cccc(-c2c[nH]c(C(=O)O)c2)c1.
What is the InChIKey of 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is LKKXISVRLIUFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8-3-2-4-9(5-8)10-6-11(12(14)15)13-7-10/h2-7,13H,1H3,(H,14,15).
What are the key properties of 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid?
4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 45496738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).