4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid

C13H11NO3 — CID 1489213

IUPAC4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1ccccc1C(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C13H11NO3/c1-8-4-2-3-5-10(8)12(15)9-6-11(13(16)17)14-7-9/h2-7,14H,1H3,(H,16,17)
InChIKeyOLUSALZBGKXLEB-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.25
Rot. Bonds3

About 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid

4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 1489213) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID1489213
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1ccccc1C(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C13H11NO3/c1-8-4-2-3-5-10(8)12(15)9-6-11(13(16)17)14-7-9/h2-7,14H,1H3,(H,16,17)
InChIKeyOLUSALZBGKXLEB-UHFFFAOYSA-N
XLogP2.25
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid (CID 1489213) is 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid is Cc1ccccc1C(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is OLUSALZBGKXLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-8-4-2-3-5-10(8)12(15)9-6-11(13(16)17)14-7-9/h2-7,14H,1H3,(H,16,17).
What are the key properties of 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid?
4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 229.23 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 1489213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).