2,2-dibromo-6-methoxy-1-benzofuran-3-one

C9H6Br2O3 — CID 5325532

IUPAC2,2-dibromo-6-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)OC(Br)(Br)C2=O
InChIInChI=1S/C9H6Br2O3/c1-13-5-2-3-6-7(4-5)14-9(10,11)8(6)12/h2-4H,1H3
InChIKeyJSHHLVLHWGYMTC-UHFFFAOYSA-N
MW321.95 g/mol
LogP2.71
Rot. Bonds1

About 2,2-dibromo-6-methoxy-1-benzofuran-3-one

2,2-dibromo-6-methoxy-1-benzofuran-3-one (PubChem CID 5325532) has the molecular formula C9H6Br2O3 and a molecular weight of 321.95 g/mol. Its IUPAC name is 2,2-dibromo-6-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2,2-dibromo-6-methoxy-1-benzofuran-3-one
PubChem CID5325532
Molecular FormulaC9H6Br2O3
Molecular Weight321.95 g/mol
Exact Mass319.87
IUPAC Name2,2-dibromo-6-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)OC(Br)(Br)C2=O
InChIInChI=1S/C9H6Br2O3/c1-13-5-2-3-6-7(4-5)14-9(10,11)8(6)12/h2-4H,1H3
InChIKeyJSHHLVLHWGYMTC-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.95
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-methoxy-2-[(2R)-6-methoxy-3-oxo-2-phenyl-1-benzofuran-2-yl]-2-phenyl-1-benzofuran-3-one
CID 11826912
(1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one
CID 1276783
7-methoxyspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 82277925
4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
CID 91064588
7-methoxy-2,2-dimethylchromene-4-carbaldehyde
CID 11042200
3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one
CID 70492081
(1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one
CID 102572256
(2R)-2-(difluoromethyl)-2-hydroxy-7-methoxy-3H-chromen-4-one
CID 691652
7-methoxyspiro[3H-chromene-2,1'-cyclooctane]-4-one
CID 114672429
(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
CID 163068081
3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one
CID 69402758
6-methoxy-1-benzofuran-3-one
CID 585368

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-6-methoxy-1-benzofuran-3-one?
The IUPAC name of 2,2-dibromo-6-methoxy-1-benzofuran-3-one (CID 5325532) is 2,2-dibromo-6-methoxy-1-benzofuran-3-one.
What is the SMILES notation for 2,2-dibromo-6-methoxy-1-benzofuran-3-one?
The canonical SMILES for 2,2-dibromo-6-methoxy-1-benzofuran-3-one is COc1ccc2c(c1)OC(Br)(Br)C2=O.
What is the InChIKey of 2,2-dibromo-6-methoxy-1-benzofuran-3-one?
The InChIKey is JSHHLVLHWGYMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2O3/c1-13-5-2-3-6-7(4-5)14-9(10,11)8(6)12/h2-4H,1H3.
What are the key properties of 2,2-dibromo-6-methoxy-1-benzofuran-3-one?
2,2-dibromo-6-methoxy-1-benzofuran-3-one has a molecular weight of 321.95 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-6-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 5325532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).