5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide

C12H14Br2O2 — CID 161311271

IUPAC5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide
SMILESBr.Cc1c(Br)cc2c(c1C)OC(C)(C)C2=O
InChIInChI=1S/C12H13BrO2.BrH/c1-6-7(2)10-8(5-9(6)13)11(14)12(3,4)15-10;/h5H,1-4H3;1H
InChIKeyGCNQEISIRWSSEU-UHFFFAOYSA-N
MW350.05 g/mol
LogP4.00
Rot. Bonds

About 5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide

5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide (PubChem CID 161311271) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is 5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide.

Molecular Properties

Compound Name5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide
PubChem CID161311271
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Name5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide
SMILESBr.Cc1c(Br)cc2c(c1C)OC(C)(C)C2=O
InChIInChI=1S/C12H13BrO2.BrH/c1-6-7(2)10-8(5-9(6)13)11(14)12(3,4)15-10;/h5H,1-4H3;1H
InChIKeyGCNQEISIRWSSEU-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide?
The IUPAC name of 5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide (CID 161311271) is 5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide.
What is the SMILES notation for 5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide?
The canonical SMILES for 5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide is Br.Cc1c(Br)cc2c(c1C)OC(C)(C)C2=O.
What is the InChIKey of 5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide?
The InChIKey is GCNQEISIRWSSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2.BrH/c1-6-7(2)10-8(5-9(6)13)11(14)12(3,4)15-10;/h5H,1-4H3;1H.
What are the key properties of 5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide?
5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide has a molecular weight of 350.05 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2,6,7-tetramethyl-1-benzofuran-3-one;hydrobromide is sourced from PubChem (CID 161311271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).