5-benzyl-1H-pyrrole-2-carboxylic acid

C12H11NO2 — CID 18469012

IUPAC5-benzyl-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccccc2)[nH]1
InChIInChI=1S/C12H11NO2/c14-12(15)11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-7,13H,8H2,(H,14,15)
InChIKeyZBSCFAWMXYYNNB-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.30
Rot. Bonds3

About 5-benzyl-1H-pyrrole-2-carboxylic acid

5-benzyl-1H-pyrrole-2-carboxylic acid (PubChem CID 18469012) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 5-benzyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1H-pyrrole-2-carboxylic acid
PubChem CID18469012
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name5-benzyl-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccccc2)[nH]1
InChIInChI=1S/C12H11NO2/c14-12(15)11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-7,13H,8H2,(H,14,15)
InChIKeyZBSCFAWMXYYNNB-UHFFFAOYSA-N
XLogP2.30
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-benzyl-1H-pyrrole-2-carboxylic acid (CID 18469012) is 5-benzyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-benzyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-benzyl-1H-pyrrole-2-carboxylic acid is O=C(O)c1ccc(Cc2ccccc2)[nH]1.
What is the InChIKey of 5-benzyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is ZBSCFAWMXYYNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c14-12(15)11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-7,13H,8H2,(H,14,15).
What are the key properties of 5-benzyl-1H-pyrrole-2-carboxylic acid?
5-benzyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 18469012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).