5-benzyl-1-ethylpyrrole-2-carboxylic acid

C14H15NO2 — CID 100793237

IUPAC5-benzyl-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1c(Cc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C14H15NO2/c1-2-15-12(8-9-13(15)14(16)17)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,16,17)
InChIKeyWQPPRYYVUQBSBP-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.80
Rot. Bonds4

About 5-benzyl-1-ethylpyrrole-2-carboxylic acid

5-benzyl-1-ethylpyrrole-2-carboxylic acid (PubChem CID 100793237) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-benzyl-1-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-ethylpyrrole-2-carboxylic acid
PubChem CID100793237
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name5-benzyl-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1c(Cc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C14H15NO2/c1-2-15-12(8-9-13(15)14(16)17)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,16,17)
InChIKeyWQPPRYYVUQBSBP-UHFFFAOYSA-N
XLogP2.80
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 5-benzyl-1-ethylpyrrole-2-carboxylic acid (CID 100793237) is 5-benzyl-1-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-benzyl-1-ethylpyrrole-2-carboxylic acid is CCn1c(Cc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 5-benzyl-1-ethylpyrrole-2-carboxylic acid?
The InChIKey is WQPPRYYVUQBSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-2-15-12(8-9-13(15)14(16)17)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,16,17).
What are the key properties of 5-benzyl-1-ethylpyrrole-2-carboxylic acid?
5-benzyl-1-ethylpyrrole-2-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 100793237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).