1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid

C14H13NO3 — CID 43340362

IUPAC1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid
SMILESCc1cccc(C(=O)c2cc(C(=O)O)n(C)c2)c1
InChIInChI=1S/C14H13NO3/c1-9-4-3-5-10(6-9)13(16)11-7-12(14(17)18)15(2)8-11/h3-8H,1-2H3,(H,17,18)
InChIKeyXRORHVKDKGODCF-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.26
Rot. Bonds3

About 1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid

1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid (PubChem CID 43340362) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid
PubChem CID43340362
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid
SMILESCc1cccc(C(=O)c2cc(C(=O)O)n(C)c2)c1
InChIInChI=1S/C14H13NO3/c1-9-4-3-5-10(6-9)13(16)11-7-12(14(17)18)15(2)8-11/h3-8H,1-2H3,(H,17,18)
InChIKeyXRORHVKDKGODCF-UHFFFAOYSA-N
XLogP2.26
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340369
bis(3-methylphenyl)methanone
CID 17848
4-(2,6-dimethoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43162043
4-(3-fluoro-4-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340358
4-(2-methoxy-5-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 62505239
4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340367
3-methylbenzoic acid
CID 7418
1-methyl-4-(3,4,5-trifluorobenzoyl)pyrrole-2-carboxylic acid
CID 63187503
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
4-(5-bromo-2-methylbenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 65306190
2-(3-methylbenzoyl)benzoic acid
CID 2801746
(4-hydroxyphenyl)-(3-methylphenyl)methanone
CID 22132621

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid (CID 43340362) is 1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid is Cc1cccc(C(=O)c2cc(C(=O)O)n(C)c2)c1.
What is the InChIKey of 1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid?
The InChIKey is XRORHVKDKGODCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9-4-3-5-10(6-9)13(16)11-7-12(14(17)18)15(2)8-11/h3-8H,1-2H3,(H,17,18).
What are the key properties of 1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid?
1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylbenzoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 43340362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).