1-benzylpyrrole-2-carboxylic acid

C12H11NO2 — CID 14985839

IUPAC1-benzylpyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1ccccc1
InChIInChI=1S/C12H11NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,15)
InChIKeyOGGDCEFWAMGBOB-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.23
Rot. Bonds3

About 1-benzylpyrrole-2-carboxylic acid

1-benzylpyrrole-2-carboxylic acid (PubChem CID 14985839) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-benzylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzylpyrrole-2-carboxylic acid
PubChem CID14985839
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name1-benzylpyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1ccccc1
InChIInChI=1S/C12H11NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,15)
InChIKeyOGGDCEFWAMGBOB-UHFFFAOYSA-N
XLogP2.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrole-2-carboxylic acid?
The IUPAC name of 1-benzylpyrrole-2-carboxylic acid (CID 14985839) is 1-benzylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-benzylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-benzylpyrrole-2-carboxylic acid is O=C(O)c1cccn1Cc1ccccc1.
What is the InChIKey of 1-benzylpyrrole-2-carboxylic acid?
The InChIKey is OGGDCEFWAMGBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,15).
What are the key properties of 1-benzylpyrrole-2-carboxylic acid?
1-benzylpyrrole-2-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrole-2-carboxylic acid is sourced from PubChem (CID 14985839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).