2H-pyrrole-3,5-dicarboxylic acid

C6H5NO4 — CID 164968318

IUPAC2H-pyrrole-3,5-dicarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)=NC1
InChIInChI=1S/C6H5NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h1H,2H2,(H,8,9)(H,10,11)
InChIKeyTUNJGSNLAGYXEB-UHFFFAOYSA-N
MW155.11 g/mol
LogP-0.46
Rot. Bonds2

About 2H-pyrrole-3,5-dicarboxylic acid

2H-pyrrole-3,5-dicarboxylic acid (PubChem CID 164968318) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is 2H-pyrrole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2H-pyrrole-3,5-dicarboxylic acid
PubChem CID164968318
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Name2H-pyrrole-3,5-dicarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)=NC1
InChIInChI=1S/C6H5NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h1H,2H2,(H,8,9)(H,10,11)
InChIKeyTUNJGSNLAGYXEB-UHFFFAOYSA-N
XLogP-0.46
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid
CID 159394197
5-methyl-2H-pyrrole-3-carboxylic acid
CID 58564610
2,5-dimethyl-2H-pyrrole-3-carboxylic acid
CID 68765559
2H-azepine-3,7-dicarboxylic acid
CID 89421877
5-acetyl-2H-pyrrole-3-carboxylic acid
CID 147554535
2H-indole-3,5-dicarboxylic acid
CID 172751437
3-acetyl-2H-pyrrole-5-carboxylic acid
CID 125371956
4-methyl-2H-pyrrole-3,5-dicarboxylic acid
CID 162252588

Frequently Asked Questions

What is the IUPAC name of 2H-pyrrole-3,5-dicarboxylic acid?
The IUPAC name of 2H-pyrrole-3,5-dicarboxylic acid (CID 164968318) is 2H-pyrrole-3,5-dicarboxylic acid.
What is the SMILES notation for 2H-pyrrole-3,5-dicarboxylic acid?
The canonical SMILES for 2H-pyrrole-3,5-dicarboxylic acid is O=C(O)C1=CC(C(=O)O)=NC1.
What is the InChIKey of 2H-pyrrole-3,5-dicarboxylic acid?
The InChIKey is TUNJGSNLAGYXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h1H,2H2,(H,8,9)(H,10,11).
What are the key properties of 2H-pyrrole-3,5-dicarboxylic acid?
2H-pyrrole-3,5-dicarboxylic acid has a molecular weight of 155.11 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrrole-3,5-dicarboxylic acid is sourced from PubChem (CID 164968318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).