4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid

C9H11NO4 — CID 69224938

IUPAC4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid
SMILESCCOC(=O)c1cn(C)cc1C(=O)O
InChIInChI=1S/C9H11NO4/c1-3-14-9(13)7-5-10(2)4-6(7)8(11)12/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyQAHNWWRDVAILRG-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.90
Rot. Bonds3

About 4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid

4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid (PubChem CID 69224938) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid
PubChem CID69224938
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid
SMILESCCOC(=O)c1cn(C)cc1C(=O)O
InChIInChI=1S/C9H11NO4/c1-3-14-9(13)7-5-10(2)4-6(7)8(11)12/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyQAHNWWRDVAILRG-UHFFFAOYSA-N
XLogP0.90
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid (CID 69224938) is 4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid is CCOC(=O)c1cn(C)cc1C(=O)O.
What is the InChIKey of 4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid?
The InChIKey is QAHNWWRDVAILRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-3-14-9(13)7-5-10(2)4-6(7)8(11)12/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid?
4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 69224938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).