4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid

C10H11NO5 — CID 22135494

IUPAC4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c(C=O)c1CCC(=O)O
InChIInChI=1S/C10H11NO5/c1-5-6(2-3-8(13)14)7(4-12)11-9(5)10(15)16/h4,11H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyIKMOQVJDKFAXFL-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.85
Rot. Bonds5

About 4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid

4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 22135494) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID22135494
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c(C=O)c1CCC(=O)O
InChIInChI=1S/C10H11NO5/c1-5-6(2-3-8(13)14)7(4-12)11-9(5)10(15)16/h4,11H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyIKMOQVJDKFAXFL-UHFFFAOYSA-N
XLogP0.85
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.85
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 4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid (CID 22135494) is 4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c(C=O)c1CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is IKMOQVJDKFAXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-5-6(2-3-8(13)14)7(4-12)11-9(5)10(15)16/h4,11H,2-3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 225.20 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22135494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).