5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran

C13H16Br2O — CID 19078602

IUPAC5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran
SMILESCc1c(C)c2c(c(C)c1Br)CC(C)(CBr)O2
InChIInChI=1S/C13H16Br2O/c1-7-8(2)12-10(9(3)11(7)15)5-13(4,6-14)16-12/h5-6H2,1-4H3
InChIKeyCAJVVHRKENYPOQ-UHFFFAOYSA-N
MW348.08 g/mol
LogP4.46
Rot. Bonds1

About 5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran

5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran (PubChem CID 19078602) has the molecular formula C13H16Br2O and a molecular weight of 348.08 g/mol. Its IUPAC name is 5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran
PubChem CID19078602
Molecular FormulaC13H16Br2O
Molecular Weight348.08 g/mol
Exact Mass345.96
IUPAC Name5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran
SMILESCc1c(C)c2c(c(C)c1Br)CC(C)(CBr)O2
InChIInChI=1S/C13H16Br2O/c1-7-8(2)12-10(9(3)11(7)15)5-13(4,6-14)16-12/h5-6H2,1-4H3
InChIKeyCAJVVHRKENYPOQ-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.08
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran?
The IUPAC name of 5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran (CID 19078602) is 5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran.
What is the SMILES notation for 5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran?
The canonical SMILES for 5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran is Cc1c(C)c2c(c(C)c1Br)CC(C)(CBr)O2.
What is the InChIKey of 5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran?
The InChIKey is CAJVVHRKENYPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O/c1-7-8(2)12-10(9(3)11(7)15)5-13(4,6-14)16-12/h5-6H2,1-4H3.
What are the key properties of 5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran?
5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran has a molecular weight of 348.08 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran is sourced from PubChem (CID 19078602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).