2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one

C11H13BrO2 — CID 175569263

IUPAC2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one
SMILESCC1=C2C(=CC(=O)C1)OC(Br)C2(C)C
InChIInChI=1S/C11H13BrO2/c1-6-4-7(13)5-8-9(6)11(2,3)10(12)14-8/h5,10H,4H2,1-3H3
InChIKeyULYWBCPLUCRFLE-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.94
Rot. Bonds

About 2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one

2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one (PubChem CID 175569263) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one.

Molecular Properties

Compound Name2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one
PubChem CID175569263
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one
SMILESCC1=C2C(=CC(=O)C1)OC(Br)C2(C)C
InChIInChI=1S/C11H13BrO2/c1-6-4-7(13)5-8-9(6)11(2,3)10(12)14-8/h5,10H,4H2,1-3H3
InChIKeyULYWBCPLUCRFLE-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one?
The IUPAC name of 2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one (CID 175569263) is 2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one.
What is the SMILES notation for 2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one?
The canonical SMILES for 2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one is CC1=C2C(=CC(=O)C1)OC(Br)C2(C)C.
What is the InChIKey of 2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one?
The InChIKey is ULYWBCPLUCRFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-6-4-7(13)5-8-9(6)11(2,3)10(12)14-8/h5,10H,4H2,1-3H3.
What are the key properties of 2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one?
2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one has a molecular weight of 257.13 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one is sourced from PubChem (CID 175569263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).