3-benzoyl-7-bromo-1-benzofuran-4,5-dione

C15H7BrO4 — CID 66804808

IUPAC3-benzoyl-7-bromo-1-benzofuran-4,5-dione
SMILESO=C1C=C(Br)c2occ(C(=O)c3ccccc3)c2C1=O
InChIInChI=1S/C15H7BrO4/c16-10-6-11(17)14(19)12-9(7-20-15(10)12)13(18)8-4-2-1-3-5-8/h1-7H
InChIKeyDKVOOLHIULQPBZ-UHFFFAOYSA-N
MW331.12 g/mol
LogP3.01
Rot. Bonds2

About 3-benzoyl-7-bromo-1-benzofuran-4,5-dione

3-benzoyl-7-bromo-1-benzofuran-4,5-dione (PubChem CID 66804808) has the molecular formula C15H7BrO4 and a molecular weight of 331.12 g/mol. Its IUPAC name is 3-benzoyl-7-bromo-1-benzofuran-4,5-dione.

Molecular Properties

Compound Name3-benzoyl-7-bromo-1-benzofuran-4,5-dione
PubChem CID66804808
Molecular FormulaC15H7BrO4
Molecular Weight331.12 g/mol
Exact Mass329.95
IUPAC Name3-benzoyl-7-bromo-1-benzofuran-4,5-dione
SMILESO=C1C=C(Br)c2occ(C(=O)c3ccccc3)c2C1=O
InChIInChI=1S/C15H7BrO4/c16-10-6-11(17)14(19)12-9(7-20-15(10)12)13(18)8-4-2-1-3-5-8/h1-7H
InChIKeyDKVOOLHIULQPBZ-UHFFFAOYSA-N
XLogP3.01
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-7-bromo-1-benzofuran-4,5-dione?
The IUPAC name of 3-benzoyl-7-bromo-1-benzofuran-4,5-dione (CID 66804808) is 3-benzoyl-7-bromo-1-benzofuran-4,5-dione.
What is the SMILES notation for 3-benzoyl-7-bromo-1-benzofuran-4,5-dione?
The canonical SMILES for 3-benzoyl-7-bromo-1-benzofuran-4,5-dione is O=C1C=C(Br)c2occ(C(=O)c3ccccc3)c2C1=O.
What is the InChIKey of 3-benzoyl-7-bromo-1-benzofuran-4,5-dione?
The InChIKey is DKVOOLHIULQPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrO4/c16-10-6-11(17)14(19)12-9(7-20-15(10)12)13(18)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 3-benzoyl-7-bromo-1-benzofuran-4,5-dione?
3-benzoyl-7-bromo-1-benzofuran-4,5-dione has a molecular weight of 331.12 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-7-bromo-1-benzofuran-4,5-dione is sourced from PubChem (CID 66804808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).