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

C9H5BrO3 — CID 3009694

IUPAC5-bromo-2-methyl-1-benzofuran-4,7-dione
SMILESCc1cc2c(o1)C(=O)C=C(Br)C2=O
InChIInChI=1S/C9H5BrO3/c1-4-2-5-8(12)6(10)3-7(11)9(5)13-4/h2-3H,1H3
InChIKeyUDSZYWMOVIWQKS-UHFFFAOYSA-N
MW241.04 g/mol
LogP2.25
Rot. Bonds

About 5-bromo-2-methyl-1-benzofuran-4,7-dione

5-bromo-2-methyl-1-benzofuran-4,7-dione (PubChem CID 3009694) has the molecular formula C9H5BrO3 and a molecular weight of 241.04 g/mol. Its IUPAC name is 5-bromo-2-methyl-1-benzofuran-4,7-dione.

Molecular Properties

Compound Name5-bromo-2-methyl-1-benzofuran-4,7-dione
PubChem CID3009694
Molecular FormulaC9H5BrO3
Molecular Weight241.04 g/mol
Exact Mass239.94
IUPAC Name5-bromo-2-methyl-1-benzofuran-4,7-dione
SMILESCc1cc2c(o1)C(=O)C=C(Br)C2=O
InChIInChI=1S/C9H5BrO3/c1-4-2-5-8(12)6(10)3-7(11)9(5)13-4/h2-3H,1H3
InChIKeyUDSZYWMOVIWQKS-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-1-benzofuran-4,7-dione?
The IUPAC name of 5-bromo-2-methyl-1-benzofuran-4,7-dione (CID 3009694) is 5-bromo-2-methyl-1-benzofuran-4,7-dione.
What is the SMILES notation for 5-bromo-2-methyl-1-benzofuran-4,7-dione?
The canonical SMILES for 5-bromo-2-methyl-1-benzofuran-4,7-dione is Cc1cc2c(o1)C(=O)C=C(Br)C2=O.
What is the InChIKey of 5-bromo-2-methyl-1-benzofuran-4,7-dione?
The InChIKey is UDSZYWMOVIWQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO3/c1-4-2-5-8(12)6(10)3-7(11)9(5)13-4/h2-3H,1H3.
What are the key properties of 5-bromo-2-methyl-1-benzofuran-4,7-dione?
5-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 5-bromo-2-methyl-1-benzofuran-4,7-dione is sourced from PubChem (CID 3009694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).