3-pyrrol-1-ylbenzoic acid

C11H9NO2 — CID 736537

IUPAC3-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C11H9NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,(H,13,14)
InChIKeyPODFNQCZFHLJPH-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.18
Rot. Bonds2

About 3-pyrrol-1-ylbenzoic acid

3-pyrrol-1-ylbenzoic acid (PubChem CID 736537) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-pyrrol-1-ylbenzoic acid
PubChem CID736537
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name3-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C11H9NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,(H,13,14)
InChIKeyPODFNQCZFHLJPH-UHFFFAOYSA-N
XLogP2.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-pyrrol-1-ylbenzoic acid (CID 736537) is 3-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-pyrrol-1-ylbenzoic acid is O=C(O)c1cccc(-n2cccc2)c1.
What is the InChIKey of 3-pyrrol-1-ylbenzoic acid?
The InChIKey is PODFNQCZFHLJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,(H,13,14).
What are the key properties of 3-pyrrol-1-ylbenzoic acid?
3-pyrrol-1-ylbenzoic acid has a molecular weight of 187.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 736537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).