5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid

C13H8BrNO3 — CID 660489

IUPAC5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccc(Br)cc2c1-n1cccc1
InChIInChI=1S/C13H8BrNO3/c14-8-3-4-10-9(7-8)11(12(18-10)13(16)17)15-5-1-2-6-15/h1-7H,(H,16,17)
InChIKeyGPSKNTJPTFZHCM-UHFFFAOYSA-N
MW306.12 g/mol
LogP3.68
Rot. Bonds2

About 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid

5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid (PubChem CID 660489) has the molecular formula C13H8BrNO3 and a molecular weight of 306.12 g/mol. Its IUPAC name is 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid
PubChem CID660489
Molecular FormulaC13H8BrNO3
Molecular Weight306.12 g/mol
Exact Mass304.97
IUPAC Name5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccc(Br)cc2c1-n1cccc1
InChIInChI=1S/C13H8BrNO3/c14-8-3-4-10-9(7-8)11(12(18-10)13(16)17)15-5-1-2-6-15/h1-7H,(H,16,17)
InChIKeyGPSKNTJPTFZHCM-UHFFFAOYSA-N
XLogP3.68
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid (CID 660489) is 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccc(Br)cc2c1-n1cccc1.
What is the InChIKey of 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid?
The InChIKey is GPSKNTJPTFZHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3/c14-8-3-4-10-9(7-8)11(12(18-10)13(16)17)15-5-1-2-6-15/h1-7H,(H,16,17).
What are the key properties of 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid?
5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid has a molecular weight of 306.12 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 660489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).