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

C11H13NO5 — CID 22571039

IUPAC5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CCc1c(C=O)[nH]c(C(=O)O)c1C
InChIInChI=1S/C11H13NO5/c1-6-7(3-4-9(14)17-2)8(5-13)12-10(6)11(15)16/h5,12H,3-4H2,1-2H3,(H,15,16)
InChIKeyFSUDLQQMZYMMQL-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.94
Rot. Bonds5

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

5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 22571039) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID22571039
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)CCc1c(C=O)[nH]c(C(=O)O)c1C
InChIInChI=1S/C11H13NO5/c1-6-7(3-4-9(14)17-2)8(5-13)12-10(6)11(15)16/h5,12H,3-4H2,1-2H3,(H,15,16)
InChIKeyFSUDLQQMZYMMQL-UHFFFAOYSA-N
XLogP0.94
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid (CID 22571039) is 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid is COC(=O)CCc1c(C=O)[nH]c(C(=O)O)c1C.
What is the InChIKey of 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is FSUDLQQMZYMMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-6-7(3-4-9(14)17-2)8(5-13)12-10(6)11(15)16/h5,12H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22571039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).