2-pyrrol-1-ylbenzoic acid

C11H9NO2 — CID 728521

IUPAC2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1ccccc1-n1cccc1
InChIInChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)
InChIKeyGNWTWXOZRSBCOZ-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.18
Rot. Bonds2

About 2-pyrrol-1-ylbenzoic acid

2-pyrrol-1-ylbenzoic acid (PubChem CID 728521) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name2-pyrrol-1-ylbenzoic acid
PubChem CID728521
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1ccccc1-n1cccc1
InChIInChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)
InChIKeyGNWTWXOZRSBCOZ-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 2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 2-pyrrol-1-ylbenzoic acid (CID 728521) is 2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 2-pyrrol-1-ylbenzoic acid is O=C(O)c1ccccc1-n1cccc1.
What is the InChIKey of 2-pyrrol-1-ylbenzoic acid?
The InChIKey is GNWTWXOZRSBCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14).
What are the key properties of 2-pyrrol-1-ylbenzoic acid?
2-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 2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 728521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).