4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid

C15H15NO3 — CID 43340298

IUPAC4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C)c(C(=O)c2c[nH]c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C15H15NO3/c1-8-4-9(2)13(10(3)5-8)14(17)11-6-12(15(18)19)16-7-11/h4-7,16H,1-3H3,(H,18,19)
InChIKeySXUYRCSHGUTKSO-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.87
Rot. Bonds3

About 4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid

4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 43340298) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID43340298
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C)c(C(=O)c2c[nH]c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C15H15NO3/c1-8-4-9(2)13(10(3)5-8)14(17)11-6-12(15(18)19)16-7-11/h4-7,16H,1-3H3,(H,18,19)
InChIKeySXUYRCSHGUTKSO-UHFFFAOYSA-N
XLogP2.87
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-fluoro-4-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340300
4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
4-(3-chloro-4-methylthiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 103400367
4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764444
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 18526081
4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764442
4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340312
4-(4,5-dibromothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 80536271
4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 107949739
4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid
CID 1489186

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid (CID 43340298) is 4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid is Cc1cc(C)c(C(=O)c2c[nH]c(C(=O)O)c2)c(C)c1.
What is the InChIKey of 4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is SXUYRCSHGUTKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-8-4-9(2)13(10(3)5-8)14(17)11-6-12(15(18)19)16-7-11/h4-7,16H,1-3H3,(H,18,19).
What are the key properties of 4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid?
4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 43340298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).