2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione

C14H9BrO3 — CID 85470386

IUPAC2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione
SMILESCc1c(CBr)oc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C14H9BrO3/c1-7-10(6-15)18-14-9-5-3-2-4-8(9)12(16)13(17)11(7)14/h2-5H,6H2,1H3
InChIKeyUCVHQIJFIRZHRJ-UHFFFAOYSA-N
MW305.13 g/mol
LogP3.53
Rot. Bonds1

About 2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione

2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione (PubChem CID 85470386) has the molecular formula C14H9BrO3 and a molecular weight of 305.13 g/mol. Its IUPAC name is 2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione
PubChem CID85470386
Molecular FormulaC14H9BrO3
Molecular Weight305.13 g/mol
Exact Mass303.97
IUPAC Name2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione
SMILESCc1c(CBr)oc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C14H9BrO3/c1-7-10(6-15)18-14-9-5-3-2-4-8(9)12(16)13(17)11(7)14/h2-5H,6H2,1H3
InChIKeyUCVHQIJFIRZHRJ-UHFFFAOYSA-N
XLogP3.53
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(dimethylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione
CID 90682674
2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione
CID 90682682
N,3-dimethyl-4,5-dioxobenzo[g][1]benzofuran-2-carboxamide
CID 175902717
1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione
CID 118052801
phenanthrene-9,10-dione
CID 6763
3-bromoindeno[1,2-c]isochromene-5,11-dione
CID 71601089
anthracene-9,10-dione;carbanide;ethane;yttrium
CID 165067148
anthracene-9,10-dione;propane
CID 162068050
CID 118898551
CID 118898551
benzo[g][1]benzofuran-4,5-dione
CID 598522
7-methylbenzo[a]anthracene-5,6-dione
CID 176653825
ethane;bis(fluoren-9-one);methanol
CID 162250310

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione (CID 85470386) is 2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione is Cc1c(CBr)oc2c1C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione?
The InChIKey is UCVHQIJFIRZHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO3/c1-7-10(6-15)18-14-9-5-3-2-4-8(9)12(16)13(17)11(7)14/h2-5H,6H2,1H3.
What are the key properties of 2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione?
2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione has a molecular weight of 305.13 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-methylbenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 85470386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).