1H-pyrrole-2,4-dicarboxylic acid

C6H5NO4 — CID 22280326

IUPAC1H-pyrrole-2,4-dicarboxylic acid
SMILESO=C(O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C6H5NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h1-2,7H,(H,8,9)(H,10,11)
InChIKeyNXPAUQAMRNZFFG-UHFFFAOYSA-N
MW155.11 g/mol
LogP0.41
Rot. Bonds2

About 1H-pyrrole-2,4-dicarboxylic acid

1H-pyrrole-2,4-dicarboxylic acid (PubChem CID 22280326) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is 1H-pyrrole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name1H-pyrrole-2,4-dicarboxylic acid
PubChem CID22280326
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Name1H-pyrrole-2,4-dicarboxylic acid
SMILESO=C(O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C6H5NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h1-2,7H,(H,8,9)(H,10,11)
InChIKeyNXPAUQAMRNZFFG-UHFFFAOYSA-N
XLogP0.41
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrrole-2-Carboxylic Acid
CID 12473
4-bromo-1H-pyrrole-2-carboxylic acid
CID 2741381
Pyrrole-2-Carboxylate
CID 3330246
Pyrrole-2,3,5-tricarboxylic acid
CID 150868
Pyrrolostatin
CID 5353914
2-methyl-1H-pyrrole-3-carboxylic acid
CID 255666
4-chloro-1H-pyrrole-2-carboxylic acid
CID 7130842
3-methyl-1H-pyrrole-2-carboxylic acid
CID 7140352
5-methyl-1H-pyrrole-3-carboxylic acid
CID 34179172
4-methyl-1H-pyrrole-2-carboxylic acid
CID 14643173
Pyrrole-2,3-dicarboxylic acid
CID 150884
Methyl 4-methylpyrrole-2-carboxylate
CID 205982

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole-2,4-dicarboxylic acid?
The IUPAC name of 1H-pyrrole-2,4-dicarboxylic acid (CID 22280326) is 1H-pyrrole-2,4-dicarboxylic acid.
What is the SMILES notation for 1H-pyrrole-2,4-dicarboxylic acid?
The canonical SMILES for 1H-pyrrole-2,4-dicarboxylic acid is O=C(O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 1H-pyrrole-2,4-dicarboxylic acid?
The InChIKey is NXPAUQAMRNZFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h1-2,7H,(H,8,9)(H,10,11).
What are the key properties of 1H-pyrrole-2,4-dicarboxylic acid?
1H-pyrrole-2,4-dicarboxylic acid has a molecular weight of 155.11 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-2,4-dicarboxylic acid is sourced from PubChem (CID 22280326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).