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

C13H12N2O5 — CID 107728213

IUPAC3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)c2ccc(O)c(O)c2)c(C(=O)O)[nH]1
InChIInChI=1S/C13H12N2O5/c1-6-4-8(11(14-6)13(19)20)15-12(18)7-2-3-9(16)10(17)5-7/h2-5,14,16-17H,1H3,(H,15,18)(H,19,20)
InChIKeyMZQLMJMUMPIMQK-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.68
Rot. Bonds3

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

3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 107728213) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID107728213
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)c2ccc(O)c(O)c2)c(C(=O)O)[nH]1
InChIInChI=1S/C13H12N2O5/c1-6-4-8(11(14-6)13(19)20)15-12(18)7-2-3-9(16)10(17)5-7/h2-5,14,16-17H,1H3,(H,15,18)(H,19,20)
InChIKeyMZQLMJMUMPIMQK-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-(pyridine-3-carbonylamino)-1H-pyrrole-2-carboxylic acid
CID 113483053
3-[(4-fluoro-2-hydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 107013823
3,4-dihydroxy-N-(2-methylphenyl)benzamide
CID 57150208
3-[(2-fluorobenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483076
4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
CID 107728087
4-[(2-methoxycarbonyl-5-methyl-1H-pyrrol-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 167783555
N-(2-chloro-5-methylphenyl)-3,4-dihydroxybenzamide
CID 103957548
5-methyl-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrole-2-carboxylic acid
CID 113483074
4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727969
4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727925
3,4-dihydroxy-N-(2-iodophenyl)benzamide
CID 103956209
3-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylbenzoic acid
CID 107674655

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid (CID 107728213) is 3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid is Cc1cc(NC(=O)c2ccc(O)c(O)c2)c(C(=O)O)[nH]1.
What is the InChIKey of 3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is MZQLMJMUMPIMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-6-4-8(11(14-6)13(19)20)15-12(18)7-2-3-9(16)10(17)5-7/h2-5,14,16-17H,1H3,(H,15,18)(H,19,20).
What are the key properties of 3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-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 3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 107728213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).