3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione

C16H9BrO4 — CID 66806158

IUPAC3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione
SMILESCC1=C(Br)c2occ(C(=O)c3ccccc3)c2C(=O)C1=O
InChIInChI=1S/C16H9BrO4/c1-8-12(17)16-11(15(20)13(8)18)10(7-21-16)14(19)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyIWCXUZKMIMRXIY-UHFFFAOYSA-N
MW345.15 g/mol
LogP3.40
Rot. Bonds2

About 3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione

3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione (PubChem CID 66806158) has the molecular formula C16H9BrO4 and a molecular weight of 345.15 g/mol. Its IUPAC name is 3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione.

Molecular Properties

Compound Name3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione
PubChem CID66806158
Molecular FormulaC16H9BrO4
Molecular Weight345.15 g/mol
Exact Mass343.97
IUPAC Name3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione
SMILESCC1=C(Br)c2occ(C(=O)c3ccccc3)c2C(=O)C1=O
InChIInChI=1S/C16H9BrO4/c1-8-12(17)16-11(15(20)13(8)18)10(7-21-16)14(19)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyIWCXUZKMIMRXIY-UHFFFAOYSA-N
XLogP3.40
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 53.40
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-6-methyl-1-benzofuran-4,5-dione?
The IUPAC name of 3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione (CID 66806158) is 3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione.
What is the SMILES notation for 3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione?
The canonical SMILES for 3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione is CC1=C(Br)c2occ(C(=O)c3ccccc3)c2C(=O)C1=O.
What is the InChIKey of 3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione?
The InChIKey is IWCXUZKMIMRXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrO4/c1-8-12(17)16-11(15(20)13(8)18)10(7-21-16)14(19)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione?
3-benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione has a molecular weight of 345.15 g/mol, XLogP of 3.40, 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-6-methyl-1-benzofuran-4,5-dione is sourced from PubChem (CID 66806158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).