2-bromo-5-pyrrol-1-ylbenzoic acid

C11H8BrNO2 — CID 15500721

IUPAC2-bromo-5-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cc(-n2cccc2)ccc1Br
InChIInChI=1S/C11H8BrNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)
InChIKeyAXBOCLQRORPQAZ-UHFFFAOYSA-N
MW266.09 g/mol
LogP2.94
Rot. Bonds2

About 2-bromo-5-pyrrol-1-ylbenzoic acid

2-bromo-5-pyrrol-1-ylbenzoic acid (PubChem CID 15500721) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 2-bromo-5-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-pyrrol-1-ylbenzoic acid
PubChem CID15500721
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name2-bromo-5-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cc(-n2cccc2)ccc1Br
InChIInChI=1S/C11H8BrNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)
InChIKeyAXBOCLQRORPQAZ-UHFFFAOYSA-N
XLogP2.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-pyrrol-1-ylbenzoic acid?
The IUPAC name of 2-bromo-5-pyrrol-1-ylbenzoic acid (CID 15500721) is 2-bromo-5-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 2-bromo-5-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 2-bromo-5-pyrrol-1-ylbenzoic acid is O=C(O)c1cc(-n2cccc2)ccc1Br.
What is the InChIKey of 2-bromo-5-pyrrol-1-ylbenzoic acid?
The InChIKey is AXBOCLQRORPQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15).
What are the key properties of 2-bromo-5-pyrrol-1-ylbenzoic acid?
2-bromo-5-pyrrol-1-ylbenzoic acid has a molecular weight of 266.09 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 15500721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).