3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid

C9H9NO6 — CID 70300022

IUPAC3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)c1c[nH]c(C(=O)O)c1C(=O)OC
InChIInChI=1S/C9H9NO6/c1-15-8(13)4-3-10-6(7(11)12)5(4)9(14)16-2/h3,10H,1-2H3,(H,11,12)
InChIKeyBYKXFOMFGKBOBH-UHFFFAOYSA-N
MW227.17 g/mol
LogP0.29
Rot. Bonds3

About 3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid

3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 70300022) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid
PubChem CID70300022
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)c1c[nH]c(C(=O)O)c1C(=O)OC
InChIInChI=1S/C9H9NO6/c1-15-8(13)4-3-10-6(7(11)12)5(4)9(14)16-2/h3,10H,1-2H3,(H,11,12)
InChIKeyBYKXFOMFGKBOBH-UHFFFAOYSA-N
XLogP0.29
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-methyl-6-oxo-1H-pyridine-3,4-dicarboxylate
CID 15441123
dimethyl 3-methoxy-4-oxo-1H-pyridine-2,5-dicarboxylate
CID 126633344
3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid
CID 54301666
methyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 142660274
methyl 3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 12848812
methyl 6-amino-4-oxo-1H-pyridine-3-carboxylate
CID 90741354
3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate
CID 157269931
methyl 3,4-difluoro-1H-pyrrole-2-carboxylate
CID 11744936
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate
CID 118988285

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid (CID 70300022) is 3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid is COC(=O)c1c[nH]c(C(=O)O)c1C(=O)OC.
What is the InChIKey of 3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is BYKXFOMFGKBOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-15-8(13)4-3-10-6(7(11)12)5(4)9(14)16-2/h3,10H,1-2H3,(H,11,12).
What are the key properties of 3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid?
3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 227.17 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 70300022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).