3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid

C9H9NO5 — CID 91126021

IUPAC3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C=O)c1C(=O)O
InChIInChI=1S/C9H9NO5/c1-2-4-6(8(12)13)5(3-11)10-7(4)9(14)15/h3,10H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyYKLHFEQJGZOCJD-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.79
Rot. Bonds4

About 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid

3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid (PubChem CID 91126021) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid
PubChem CID91126021
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C=O)c1C(=O)O
InChIInChI=1S/C9H9NO5/c1-2-4-6(8(12)13)5(3-11)10-7(4)9(14)15/h3,10H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyYKLHFEQJGZOCJD-UHFFFAOYSA-N
XLogP0.79
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid?
The IUPAC name of 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid (CID 91126021) is 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid.
What is the SMILES notation for 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid?
The canonical SMILES for 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid is CCc1c(C(=O)O)[nH]c(C=O)c1C(=O)O.
What is the InChIKey of 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid?
The InChIKey is YKLHFEQJGZOCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-2-4-6(8(12)13)5(3-11)10-7(4)9(14)15/h3,10H,2H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid?
3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid has a molecular weight of 211.17 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid is sourced from PubChem (CID 91126021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).