1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid

C16H19NO2 — CID 116828679

IUPAC1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C)n2C)c(C)c1C
InChIInChI=1S/C16H19NO2/c1-9-6-7-13(11(3)10(9)2)15-8-14(16(18)19)12(4)17(15)5/h6-8H,1-5H3,(H,18,19)
InChIKeyKLGIXFSFIBJHGU-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.62
Rot. Bonds2

About 1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid

1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid (PubChem CID 116828679) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid
PubChem CID116828679
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C)n2C)c(C)c1C
InChIInChI=1S/C16H19NO2/c1-9-6-7-13(11(3)10(9)2)15-8-14(16(18)19)12(4)17(15)5/h6-8H,1-5H3,(H,18,19)
InChIKeyKLGIXFSFIBJHGU-UHFFFAOYSA-N
XLogP3.62
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1,2-dimethyl-5-(2,3,4,5-tetramethylphenyl)pyrrole-3-carboxylate
CID 159349463
5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid
CID 82093262
5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
CID 82297727
5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid
CID 82089263
5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid
CID 82093263
1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 82085719
CID 162313209
CID 162313209
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
4,6-bis(2,3,4,5-tetramethylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586555
2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid
CID 2736901
1,6,7-trimethyl-2-oxoquinoline-4-carboxylic acid
CID 82184260
5-(2,3,4,5-tetramethylphenyl)benzene-1,2,3,4-tetracarboxylic acid
CID 175532259

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid (CID 116828679) is 1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)c(C)n2C)c(C)c1C.
What is the InChIKey of 1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid?
The InChIKey is KLGIXFSFIBJHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-9-6-7-13(11(3)10(9)2)15-8-14(16(18)19)12(4)17(15)5/h6-8H,1-5H3,(H,18,19).
What are the key properties of 1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid?
1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 116828679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).