4-(pyrrol-1-ylmethyl)benzoic acid

C12H11NO2 — CID 957070

IUPAC4-(pyrrol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2cccc2)cc1
InChIInChI=1S/C12H11NO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h1-8H,9H2,(H,14,15)
InChIKeyBVJRENXLDBXRHV-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.23
Rot. Bonds3

About 4-(pyrrol-1-ylmethyl)benzoic acid

4-(pyrrol-1-ylmethyl)benzoic acid (PubChem CID 957070) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(pyrrol-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(pyrrol-1-ylmethyl)benzoic acid
PubChem CID957070
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-(pyrrol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2cccc2)cc1
InChIInChI=1S/C12H11NO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h1-8H,9H2,(H,14,15)
InChIKeyBVJRENXLDBXRHV-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 4-(pyrrol-1-ylmethyl)benzoic acid?
The IUPAC name of 4-(pyrrol-1-ylmethyl)benzoic acid (CID 957070) is 4-(pyrrol-1-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(pyrrol-1-ylmethyl)benzoic acid?
The canonical SMILES for 4-(pyrrol-1-ylmethyl)benzoic acid is O=C(O)c1ccc(Cn2cccc2)cc1.
What is the InChIKey of 4-(pyrrol-1-ylmethyl)benzoic acid?
The InChIKey is BVJRENXLDBXRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h1-8H,9H2,(H,14,15).
What are the key properties of 4-(pyrrol-1-ylmethyl)benzoic acid?
4-(pyrrol-1-ylmethyl)benzoic 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 4-(pyrrol-1-ylmethyl)benzoic acid is sourced from PubChem (CID 957070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).