4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid

C13H10Cl2N2O3 — CID 82881232

IUPAC4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H10Cl2N2O3/c1-6-11(13(19)20)10(5-16-6)17-12(18)8-3-2-7(14)4-9(8)15/h2-5,16H,1H3,(H,17,18)(H,19,20)
InChIKeyNXSJEISFXUMQEM-UHFFFAOYSA-N
MW313.14 g/mol
LogP3.58
Rot. Bonds3

About 4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid

4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 82881232) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID82881232
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H10Cl2N2O3/c1-6-11(13(19)20)10(5-16-6)17-12(18)8-3-2-7(14)4-9(8)15/h2-5,16H,1H3,(H,17,18)(H,19,20)
InChIKeyNXSJEISFXUMQEM-UHFFFAOYSA-N
XLogP3.58
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,6-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881245
4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880433
2-[(2,4-dichlorobenzoyl)amino]-5-methylbenzoic acid
CID 4287647
4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 107731449
2-[(2,4-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777479
2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82876120
2-[(2,4-dichlorobenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 63615045
4-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82877305
2-methyl-4-(pyridine-4-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 82880507
2,4-dichloro-N-(4-hydroxy-2-methylphenyl)benzamide
CID 849254
4-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881165
2,4-dichloro-N-(5-fluoro-2-methylphenyl)benzamide
CID 804177

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid (CID 82881232) is 4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)c2ccc(Cl)cc2Cl)c1C(=O)O.
What is the InChIKey of 4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is NXSJEISFXUMQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c1-6-11(13(19)20)10(5-16-6)17-12(18)8-3-2-7(14)4-9(8)15/h2-5,16H,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 313.14 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82881232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).