3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid

C9H13NO2 — CID 84652704

IUPAC3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid
SMILESCCc1cc(C)n(C)c1C(=O)O
InChIInChI=1S/C9H13NO2/c1-4-7-5-6(2)10(3)8(7)9(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyWAPDQWVSEMOSJW-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.59
Rot. Bonds2

About 3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid

3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid (PubChem CID 84652704) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid
PubChem CID84652704
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid
SMILESCCc1cc(C)n(C)c1C(=O)O
InChIInChI=1S/C9H13NO2/c1-4-7-5-6(2)10(3)8(7)9(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyWAPDQWVSEMOSJW-UHFFFAOYSA-N
XLogP1.59
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid?
The IUPAC name of 3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid (CID 84652704) is 3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid is CCc1cc(C)n(C)c1C(=O)O.
What is the InChIKey of 3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid?
The InChIKey is WAPDQWVSEMOSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-7-5-6(2)10(3)8(7)9(11)12/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of 3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid?
3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,5-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 84652704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).