5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid

C12H8BrNO3 — CID 115007701

IUPAC5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c3cccc(Br)c3oc21
InChIInChI=1S/C12H8BrNO3/c1-14-9(12(15)16)5-7-6-3-2-4-8(13)10(6)17-11(7)14/h2-5H,1H3,(H,15,16)
InChIKeyOYZSSIDDKQGKGZ-UHFFFAOYSA-N
MW294.10 g/mol
LogP3.39
Rot. Bonds1

About 5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid

5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid (PubChem CID 115007701) has the molecular formula C12H8BrNO3 and a molecular weight of 294.10 g/mol. Its IUPAC name is 5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid
PubChem CID115007701
Molecular FormulaC12H8BrNO3
Molecular Weight294.10 g/mol
Exact Mass292.97
IUPAC Name5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c3cccc(Br)c3oc21
InChIInChI=1S/C12H8BrNO3/c1-14-9(12(15)16)5-7-6-3-2-4-8(13)10(6)17-11(7)14/h2-5H,1H3,(H,15,16)
InChIKeyOYZSSIDDKQGKGZ-UHFFFAOYSA-N
XLogP3.39
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid (CID 115007701) is 5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid is Cn1c(C(=O)O)cc2c3cccc(Br)c3oc21.
What is the InChIKey of 5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid?
The InChIKey is OYZSSIDDKQGKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO3/c1-14-9(12(15)16)5-7-6-3-2-4-8(13)10(6)17-11(7)14/h2-5H,1H3,(H,15,16).
What are the key properties of 5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid?
5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid has a molecular weight of 294.10 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-[1]benzofuro[2,3-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 115007701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).