1,5-diethylpyrrole-2-carboxylic acid

C9H13NO2 — CID 100792524

IUPAC1,5-diethylpyrrole-2-carboxylic acid
SMILESCCc1ccc(C(=O)O)n1CC
InChIInChI=1S/C9H13NO2/c1-3-7-5-6-8(9(11)12)10(7)4-2/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyKTGUIMMEPRJDFV-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.77
Rot. Bonds3

About 1,5-diethylpyrrole-2-carboxylic acid

1,5-diethylpyrrole-2-carboxylic acid (PubChem CID 100792524) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1,5-diethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1,5-diethylpyrrole-2-carboxylic acid
PubChem CID100792524
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1,5-diethylpyrrole-2-carboxylic acid
SMILESCCc1ccc(C(=O)O)n1CC
InChIInChI=1S/C9H13NO2/c1-3-7-5-6-8(9(11)12)10(7)4-2/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyKTGUIMMEPRJDFV-UHFFFAOYSA-N
XLogP1.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-diethylpyrrole-2-carboxylic acid?
The IUPAC name of 1,5-diethylpyrrole-2-carboxylic acid (CID 100792524) is 1,5-diethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1,5-diethylpyrrole-2-carboxylic acid?
The canonical SMILES for 1,5-diethylpyrrole-2-carboxylic acid is CCc1ccc(C(=O)O)n1CC.
What is the InChIKey of 1,5-diethylpyrrole-2-carboxylic acid?
The InChIKey is KTGUIMMEPRJDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-7-5-6-8(9(11)12)10(7)4-2/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 1,5-diethylpyrrole-2-carboxylic acid?
1,5-diethylpyrrole-2-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 100792524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).