2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid

C12H11BrO3 — CID 107725443

IUPAC2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid
SMILESCc1cc2occ(CC(=O)O)c2c(C)c1Br
InChIInChI=1S/C12H11BrO3/c1-6-3-9-11(7(2)12(6)13)8(5-16-9)4-10(14)15/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyZXAHPPRFNVNYOU-UHFFFAOYSA-N
MW283.12 g/mol
LogP3.44
Rot. Bonds2

About 2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid

2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid (PubChem CID 107725443) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid
PubChem CID107725443
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid
SMILESCc1cc2occ(CC(=O)O)c2c(C)c1Br
InChIInChI=1S/C12H11BrO3/c1-6-3-9-11(7(2)12(6)13)8(5-16-9)4-10(14)15/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyZXAHPPRFNVNYOU-UHFFFAOYSA-N
XLogP3.44
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid?
The IUPAC name of 2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid (CID 107725443) is 2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid is Cc1cc2occ(CC(=O)O)c2c(C)c1Br.
What is the InChIKey of 2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid?
The InChIKey is ZXAHPPRFNVNYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-6-3-9-11(7(2)12(6)13)8(5-16-9)4-10(14)15/h3,5H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid?
2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid has a molecular weight of 283.12 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetic acid is sourced from PubChem (CID 107725443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).