5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione

C10H7BrO4 — CID 82379179

IUPAC5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione
SMILESCOc1c(Br)c(C)cc2c1C(=O)OC2=O
InChIInChI=1S/C10H7BrO4/c1-4-3-5-6(8(14-2)7(4)11)10(13)15-9(5)12/h3H,1-2H3
InChIKeySOKOOYQSEWYVFP-UHFFFAOYSA-N
MW271.07 g/mol
LogP2.08
Rot. Bonds1

About 5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione

5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione (PubChem CID 82379179) has the molecular formula C10H7BrO4 and a molecular weight of 271.07 g/mol. Its IUPAC name is 5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione
PubChem CID82379179
Molecular FormulaC10H7BrO4
Molecular Weight271.07 g/mol
Exact Mass269.95
IUPAC Name5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione
SMILESCOc1c(Br)c(C)cc2c1C(=O)OC2=O
InChIInChI=1S/C10H7BrO4/c1-4-3-5-6(8(14-2)7(4)11)10(13)15-9(5)12/h3H,1-2H3
InChIKeySOKOOYQSEWYVFP-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione?
The IUPAC name of 5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione (CID 82379179) is 5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione?
The canonical SMILES for 5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione is COc1c(Br)c(C)cc2c1C(=O)OC2=O.
What is the InChIKey of 5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione?
The InChIKey is SOKOOYQSEWYVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO4/c1-4-3-5-6(8(14-2)7(4)11)10(13)15-9(5)12/h3H,1-2H3.
What are the key properties of 5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione?
5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione has a molecular weight of 271.07 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-6-methyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 82379179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).