2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid

C14H15NO2 — CID 2339295

IUPAC2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
SMILESCc1cccc(-n2c(C)cc(C(=O)O)c2C)c1
InChIInChI=1S/C14H15NO2/c1-9-5-4-6-12(7-9)15-10(2)8-13(11(15)3)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKeyIOJALCGKYLGWBU-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.10
Rot. Bonds2

About 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid

2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid (PubChem CID 2339295) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
PubChem CID2339295
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
SMILESCc1cccc(-n2c(C)cc(C(=O)O)c2C)c1
InChIInChI=1S/C14H15NO2/c1-9-5-4-6-12(7-9)15-10(2)8-13(11(15)3)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKeyIOJALCGKYLGWBU-UHFFFAOYSA-N
XLogP3.10
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 2423054
1-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355581
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28541722
2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
CID 119502830
2,5-dimethyl-1-(3-methylphenyl)-N-(2-piperazin-1-ylethyl)pyrrole-3-carboxamide
CID 119447744
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 120507388
N-(2-amino-2-methylpropyl)-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
CID 119628984
ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 52644497
N-(1-aminopropan-2-yl)-N,2,5-trimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 119583884
N,2,5-trimethyl-1-(3-methylphenyl)-N-pyrrolidin-3-ylpyrrole-3-carboxamide
CID 119553089
1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28968682
[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534552

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid (CID 2339295) is 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid is Cc1cccc(-n2c(C)cc(C(=O)O)c2C)c1.
What is the InChIKey of 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid?
The InChIKey is IOJALCGKYLGWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9-5-4-6-12(7-9)15-10(2)8-13(11(15)3)14(16)17/h4-8H,1-3H3,(H,16,17).
What are the key properties of 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 2339295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).