3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid

C14H13ClN2O3 — CID 106860696

IUPAC3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cc(C)[nH]c2C(=O)O)c(Cl)c1
InChIInChI=1S/C14H13ClN2O3/c1-7-3-4-9(10(15)5-7)13(18)17-11-6-8(2)16-12(11)14(19)20/h3-6,16H,1-2H3,(H,17,18)(H,19,20)
InChIKeyBIGWXDLUKPQJDW-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.24
Rot. Bonds3

About 3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid

3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 106860696) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID106860696
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cc(C)[nH]c2C(=O)O)c(Cl)c1
InChIInChI=1S/C14H13ClN2O3/c1-7-3-4-9(10(15)5-7)13(18)17-11-6-8(2)16-12(11)14(19)20/h3-6,16H,1-2H3,(H,17,18)(H,19,20)
InChIKeyBIGWXDLUKPQJDW-UHFFFAOYSA-N
XLogP3.24
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(2-chloro-4-methylbenzoyl)amino]benzoic acid
CID 106860507
3-[(4-fluoro-2-hydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 107013823
3-[(2-fluorobenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483076
2-[(2,4-dichlorobenzoyl)amino]-5-methylbenzoic acid
CID 4287647
2-chloro-N-(2-iodophenyl)-4-methylbenzamide
CID 106491010
4-bromo-2-chloro-N-(2-chloro-4-methylphenyl)benzamide
CID 47299820
4-amino-2-chloro-N-(2-chloro-4-methylphenyl)benzamide
CID 28967456
3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 107728213
6-[(2-chloro-4-methylbenzoyl)amino]pyridine-2-carboxylic acid
CID 106860571
N-(5-amino-2-methylphenyl)-2-chloro-4-methylbenzamide
CID 106860345
N-(5-amino-2,4-dimethylphenyl)-2-chloro-4-methylbenzamide
CID 106860442
N-(2-chloro-4-methylphenyl)-2,4-dimethylbenzamide
CID 2557643

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid (CID 106860696) is 3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid is Cc1ccc(C(=O)Nc2cc(C)[nH]c2C(=O)O)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is BIGWXDLUKPQJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-7-3-4-9(10(15)5-7)13(18)17-11-6-8(2)16-12(11)14(19)20/h3-6,16H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 292.72 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylbenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 106860696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).