2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid

C12H13BrO4 — CID 117484788

IUPAC2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid
SMILESCC1(C)Cc2cc(Br)cc(C(O)C(=O)O)c2O1
InChIInChI=1S/C12H13BrO4/c1-12(2)5-6-3-7(13)4-8(10(6)17-12)9(14)11(15)16/h3-4,9,14H,5H2,1-2H3,(H,15,16)
InChIKeyHRPCFZZXIXFBBZ-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.28
Rot. Bonds2

About 2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid

2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid (PubChem CID 117484788) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid
PubChem CID117484788
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid
SMILESCC1(C)Cc2cc(Br)cc(C(O)C(=O)O)c2O1
InChIInChI=1S/C12H13BrO4/c1-12(2)5-6-3-7(13)4-8(10(6)17-12)9(14)11(15)16/h3-4,9,14H,5H2,1-2H3,(H,15,16)
InChIKeyHRPCFZZXIXFBBZ-UHFFFAOYSA-N
XLogP2.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 117483102
7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 84674997
5-bromo-7-ethoxy-2,2-dimethyl-3H-1-benzofuran
CID 22343817
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 117314266
2-(5-bromo-2-fluoro-3-methylphenyl)-2-hydroxyacetic acid
CID 83403424
2-(3,5-dibromo-2-fluorophenyl)-2-hydroxyacetic acid
CID 171008427
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid
CID 83043675
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-[formyl(methyl)amino]acetic acid
CID 64508159
(3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one
CID 134093010
7-bromo-5-chloro-2,2-dimethyl-3H-1-benzofuran
CID 15052932
2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 64509512
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid
CID 86166269

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid (CID 117484788) is 2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid is CC1(C)Cc2cc(Br)cc(C(O)C(=O)O)c2O1.
What is the InChIKey of 2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid?
The InChIKey is HRPCFZZXIXFBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-12(2)5-6-3-7(13)4-8(10(6)17-12)9(14)11(15)16/h3-4,9,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid?
2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid has a molecular weight of 301.14 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 117484788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).