5-formyl-1-methylpyrrole-2-carboxylic acid

C7H7NO3 — CID 45082060

IUPAC5-formyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C=O)ccc1C(=O)O
InChIInChI=1S/C7H7NO3/c1-8-5(4-9)2-3-6(8)7(10)11/h2-4H,1H3,(H,10,11)
InChIKeyIRZBYIDEBJVXLK-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.54
Rot. Bonds2

About 5-formyl-1-methylpyrrole-2-carboxylic acid

5-formyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 45082060) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 5-formyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-formyl-1-methylpyrrole-2-carboxylic acid
PubChem CID45082060
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name5-formyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C=O)ccc1C(=O)O
InChIInChI=1S/C7H7NO3/c1-8-5(4-9)2-3-6(8)7(10)11/h2-4H,1H3,(H,10,11)
InChIKeyIRZBYIDEBJVXLK-UHFFFAOYSA-N
XLogP0.54
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.54
H-Bond Donors ≤ 51
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 5-formyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-formyl-1-methylpyrrole-2-carboxylic acid (CID 45082060) is 5-formyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-formyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-formyl-1-methylpyrrole-2-carboxylic acid is Cn1c(C=O)ccc1C(=O)O.
What is the InChIKey of 5-formyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is IRZBYIDEBJVXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-8-5(4-9)2-3-6(8)7(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 5-formyl-1-methylpyrrole-2-carboxylic acid?
5-formyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 153.14 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 45082060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).