3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid

C13H13NO2 — CID 79325240

IUPAC3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(C)c(-c2cc[nH]c2C(=O)O)c1
InChIInChI=1S/C13H13NO2/c1-8-3-4-9(2)11(7-8)10-5-6-14-12(10)13(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeySOGGTTGXFRULDA-UHFFFAOYSA-N
MW215.25 g/mol
LogP3.00
Rot. Bonds2

About 3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid

3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 79325240) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID79325240
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(C)c(-c2cc[nH]c2C(=O)O)c1
InChIInChI=1S/C13H13NO2/c1-8-3-4-9(2)11(7-8)10-5-6-14-12(10)13(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeySOGGTTGXFRULDA-UHFFFAOYSA-N
XLogP3.00
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324740
3-(2-methoxy-5-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 82390676
3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 82390669
3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324812
4-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83640390
5-(2,5-dimethylphenyl)-2,4-dimethylbenzoic acid
CID 107515552
5-(2,5-dimethylphenyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 53222685
3-(4-bromo-3-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324593
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
4-amino-2-(2,5-dimethylphenyl)-1H-pyrrole-3-carboxylic acid
CID 82288784
4-amino-2-(2,5-dimethylphenyl)benzoic acid
CID 82292983
7-(2,5-dimethylphenyl)-1H-indole-2-carboxylic acid
CID 169084297

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid (CID 79325240) is 3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid is Cc1ccc(C)c(-c2cc[nH]c2C(=O)O)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is SOGGTTGXFRULDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8-3-4-9(2)11(7-8)10-5-6-14-12(10)13(15)16/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid?
3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).