6-bromo-2-methyl-1-benzofuran-4,7-dione

C9H5BrO3 — CID 11791329

IUPAC6-bromo-2-methyl-1-benzofuran-4,7-dione
SMILESCc1cc2c(o1)C(=O)C(Br)=CC2=O
InChIInChI=1S/C9H5BrO3/c1-4-2-5-7(11)3-6(10)8(12)9(5)13-4/h2-3H,1H3
InChIKeyAIQWCQOXUBNBEV-UHFFFAOYSA-N
MW241.04 g/mol
LogP2.25
Rot. Bonds

About 6-bromo-2-methyl-1-benzofuran-4,7-dione

6-bromo-2-methyl-1-benzofuran-4,7-dione (PubChem CID 11791329) has the molecular formula C9H5BrO3 and a molecular weight of 241.04 g/mol. Its IUPAC name is 6-bromo-2-methyl-1-benzofuran-4,7-dione.

Molecular Properties

Compound Name6-bromo-2-methyl-1-benzofuran-4,7-dione
PubChem CID11791329
Molecular FormulaC9H5BrO3
Molecular Weight241.04 g/mol
Exact Mass239.94
IUPAC Name6-bromo-2-methyl-1-benzofuran-4,7-dione
SMILESCc1cc2c(o1)C(=O)C(Br)=CC2=O
InChIInChI=1S/C9H5BrO3/c1-4-2-5-7(11)3-6(10)8(12)9(5)13-4/h2-3H,1H3
InChIKeyAIQWCQOXUBNBEV-UHFFFAOYSA-N
XLogP2.25
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

CID 579675
CID 579675
CID 5718033
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CID 24506542
CID 24506542
CID 264630
CID 264630
CID 11117126
CID 11117126
CID 183644
CID 183644
CID 190913
CID 190913
CID 156280
CID 156280
CID 6421664
CID 6421664
CID 3009694
CID 3009694
CID 2259428
CID 2259428
CID 14616895
CID 14616895

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-1-benzofuran-4,7-dione?
The IUPAC name of 6-bromo-2-methyl-1-benzofuran-4,7-dione (CID 11791329) is 6-bromo-2-methyl-1-benzofuran-4,7-dione.
What is the SMILES notation for 6-bromo-2-methyl-1-benzofuran-4,7-dione?
The canonical SMILES for 6-bromo-2-methyl-1-benzofuran-4,7-dione is Cc1cc2c(o1)C(=O)C(Br)=CC2=O.
What is the InChIKey of 6-bromo-2-methyl-1-benzofuran-4,7-dione?
The InChIKey is AIQWCQOXUBNBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO3/c1-4-2-5-7(11)3-6(10)8(12)9(5)13-4/h2-3H,1H3.
What are the key properties of 6-bromo-2-methyl-1-benzofuran-4,7-dione?
6-bromo-2-methyl-1-benzofuran-4,7-dione has a molecular weight of 241.04 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-1-benzofuran-4,7-dione is sourced from PubChem (CID 11791329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).