5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one

C13H15BrO2 — CID 22935579

IUPAC5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one
SMILESCc1c(C)c2c(c(C)c1Br)C(=O)C(C)(C)O2
InChIInChI=1S/C13H15BrO2/c1-6-7(2)11-9(8(3)10(6)14)12(15)13(4,5)16-11/h1-5H3
InChIKeyLKOQWIPSKYTORD-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.73
Rot. Bonds

About 5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one

5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one (PubChem CID 22935579) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is 5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one.

Molecular Properties

Compound Name5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one
PubChem CID22935579
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one
SMILESCc1c(C)c2c(c(C)c1Br)C(=O)C(C)(C)O2
InChIInChI=1S/C13H15BrO2/c1-6-7(2)11-9(8(3)10(6)14)12(15)13(4,5)16-11/h1-5H3
InChIKeyLKOQWIPSKYTORD-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
The IUPAC name of 5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one (CID 22935579) is 5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one.
What is the SMILES notation for 5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
The canonical SMILES for 5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one is Cc1c(C)c2c(c(C)c1Br)C(=O)C(C)(C)O2.
What is the InChIKey of 5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
The InChIKey is LKOQWIPSKYTORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-6-7(2)11-9(8(3)10(6)14)12(15)13(4,5)16-11/h1-5H3.
What are the key properties of 5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one has a molecular weight of 283.16 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2,4,6,7-pentamethyl-1-benzofuran-3-one is sourced from PubChem (CID 22935579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).