1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid

C14H15NO2 — CID 3724042

IUPAC1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid
SMILESCCn1cc(-c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C14H15NO2/c1-3-15-9-12(11-7-5-4-6-8-11)13(10(15)2)14(16)17/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyKGASOPILNXWTPW-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.18
Rot. Bonds3

About 1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid

1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid (PubChem CID 3724042) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid
PubChem CID3724042
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid
SMILESCCn1cc(-c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C14H15NO2/c1-3-15-9-12(11-7-5-4-6-8-11)13(10(15)2)14(16)17/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyKGASOPILNXWTPW-UHFFFAOYSA-N
XLogP3.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid (CID 3724042) is 1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid is CCn1cc(-c2ccccc2)c(C(=O)O)c1C.
What is the InChIKey of 1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid?
The InChIKey is KGASOPILNXWTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-15-9-12(11-7-5-4-6-8-11)13(10(15)2)14(16)17/h4-9H,3H2,1-2H3,(H,16,17).
What are the key properties of 1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid?
1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 3724042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).