6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione

C17H11BrO4 — CID 91216100

IUPAC6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione
SMILESCC1=C(Br)C(=O)C(=O)c2c(C(=O)c3cccc(C)c3)coc21
InChIInChI=1S/C17H11BrO4/c1-8-4-3-5-10(6-8)14(19)11-7-22-17-9(2)13(18)16(21)15(20)12(11)17/h3-7H,1-2H3
InChIKeyBAWDFADSLKARKJ-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.71
Rot. Bonds2

About 6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione

6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione (PubChem CID 91216100) has the molecular formula C17H11BrO4 and a molecular weight of 359.18 g/mol. Its IUPAC name is 6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione.

Molecular Properties

Compound Name6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione
PubChem CID91216100
Molecular FormulaC17H11BrO4
Molecular Weight359.18 g/mol
Exact Mass357.98
IUPAC Name6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione
SMILESCC1=C(Br)C(=O)C(=O)c2c(C(=O)c3cccc(C)c3)coc21
InChIInChI=1S/C17H11BrO4/c1-8-4-3-5-10(6-8)14(19)11-7-22-17-9(2)13(18)16(21)15(20)12(11)17/h3-7H,1-2H3
InChIKeyBAWDFADSLKARKJ-UHFFFAOYSA-N
XLogP3.71
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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 6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione?
The IUPAC name of 6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione (CID 91216100) is 6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione.
What is the SMILES notation for 6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione?
The canonical SMILES for 6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione is CC1=C(Br)C(=O)C(=O)c2c(C(=O)c3cccc(C)c3)coc21.
What is the InChIKey of 6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione?
The InChIKey is BAWDFADSLKARKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO4/c1-8-4-3-5-10(6-8)14(19)11-7-22-17-9(2)13(18)16(21)15(20)12(11)17/h3-7H,1-2H3.
What are the key properties of 6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione?
6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione has a molecular weight of 359.18 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione is sourced from PubChem (CID 91216100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).