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

C13H12N2O5 — CID 82880433

IUPAC4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2ccc(O)cc2O)c1C(=O)O
InChIInChI=1S/C13H12N2O5/c1-6-11(13(19)20)9(5-14-6)15-12(18)8-3-2-7(16)4-10(8)17/h2-5,14,16-17H,1H3,(H,15,18)(H,19,20)
InChIKeySOWNXNJNOPVTGQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.68
Rot. Bonds3

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

4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 82880433) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID82880433
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2ccc(O)cc2O)c1C(=O)O
InChIInChI=1S/C13H12N2O5/c1-6-11(13(19)20)9(5-14-6)15-12(18)8-3-2-7(16)4-10(8)17/h2-5,14,16-17H,1H3,(H,15,18)(H,19,20)
InChIKeySOWNXNJNOPVTGQ-UHFFFAOYSA-N
XLogP1.68
TPSA122.65 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 107731449
4-[(2,4-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881232
4-[(2,5-dibromothiophene-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 107949461
4-[[2-(methoxymethyl)benzoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82876405
4-[[2-(3-hydroxyphenyl)acetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880268
2,4-dihydroxy-N-(3-iodo-2-methylphenyl)benzamide
CID 113368797
4-[(2,6-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881245
2-methyl-4-(pyridine-4-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 82880507
4-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881165
2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82876120
4-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880510
4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881484

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid (CID 82880433) is 4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)c2ccc(O)cc2O)c1C(=O)O.
What is the InChIKey of 4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is SOWNXNJNOPVTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-6-11(13(19)20)9(5-14-6)15-12(18)8-3-2-7(16)4-10(8)17/h2-5,14,16-17H,1H3,(H,15,18)(H,19,20).
What are the key properties of 4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82880433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).