3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid

C13H13NO2 — CID 79324740

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

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

3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 79324740) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID79324740
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(-c2cc[nH]c2C(=O)O)c(C)c1
InChIInChI=1S/C13H13NO2/c1-8-3-4-10(9(2)7-8)11-5-6-14-12(11)13(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeyOSVVMZDQSWYUCH-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-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79325240
3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 82390669
3-(2-methoxy-5-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 82390676
3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324812
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
3-(4-bromo-3-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324593
3-chloro-4-(2,4-dimethylphenyl)benzoic acid
CID 81307407
3-(2,4-dimethylphenyl)-4-hydroxybenzoic acid
CID 82293341
5-bromo-2-(2,4-dimethylphenyl)benzoic acid
CID 114032341
4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
CID 116824077
4-(4-chloro-2-methylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 82091381
3,4,5-tris(2,4-dimethylphenyl)phthalic acid
CID 54385207

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid (CID 79324740) is 3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid is Cc1ccc(-c2cc[nH]c2C(=O)O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is OSVVMZDQSWYUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8-3-4-10(9(2)7-8)11-5-6-14-12(11)13(15)16/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid?
3-(2,4-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-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).