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

C13H11IN2O4 — CID 107731449

IUPAC4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2cc(I)ccc2O)c1C(=O)O
InChIInChI=1S/C13H11IN2O4/c1-6-11(13(19)20)9(5-15-6)16-12(18)8-4-7(14)2-3-10(8)17/h2-5,15,17H,1H3,(H,16,18)(H,19,20)
InChIKeySYSVCRFKGBFBKR-UHFFFAOYSA-N
MW386.15 g/mol
LogP2.58
Rot. Bonds3

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

4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 107731449) has the molecular formula C13H11IN2O4 and a molecular weight of 386.15 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID107731449
Molecular FormulaC13H11IN2O4
Molecular Weight386.15 g/mol
Exact Mass385.98
IUPAC Name4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2cc(I)ccc2O)c1C(=O)O
InChIInChI=1S/C13H11IN2O4/c1-6-11(13(19)20)9(5-15-6)16-12(18)8-4-7(14)2-3-10(8)17/h2-5,15,17H,1H3,(H,16,18)(H,19,20)
InChIKeySYSVCRFKGBFBKR-UHFFFAOYSA-N
XLogP2.58
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.15
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dihydroxybenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880433
2-hydroxy-5-iodo-N-(4-iodo-2-methylphenyl)benzamide
CID 86251688
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
N-(2-amino-4,5-dimethylphenyl)-2-hydroxy-5-iodobenzamide
CID 107731159
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
2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82880586
3-[(2-hydroxy-5-iodobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 107731465
2-methyl-4-(pyrimidine-5-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 102921653
4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881484
N-(2,6-dibromo-4-methylphenyl)-2-hydroxy-5-iodobenzamide
CID 107731650

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid (CID 107731449) is 4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)c2cc(I)ccc2O)c1C(=O)O.
What is the InChIKey of 4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is SYSVCRFKGBFBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O4/c1-6-11(13(19)20)9(5-15-6)16-12(18)8-4-7(14)2-3-10(8)17/h2-5,15,17H,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 386.15 g/mol, XLogP of 2.58, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 107731449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).