2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione

C15H13BrO3 — CID 10358679

IUPAC2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESCC(C)(Br)C1CC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C15H13BrO3/c1-15(2,16)11-7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-11/h3-6,11H,7H2,1-2H3
InChIKeyJDJAGYRJGRXTKL-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.13
Rot. Bonds1

About 2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione

2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (PubChem CID 10358679) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
PubChem CID10358679
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESCC(C)(Br)C1CC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C15H13BrO3/c1-15(2,16)11-7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-11/h3-6,11H,7H2,1-2H3
InChIKeyJDJAGYRJGRXTKL-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.13
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'}

Analyze 2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione with MolForge

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Related Compounds

Butylphthalide
CID 61361
Beta-Lapachone
CID 3885
Mansonone F
CID 94304
Q 22 2,3-Dihydro-2-(1-methylethenyl)naphtho(1,2-B)furan-4,5-dione
CID 4301570
Butylphthalide, (R)-
CID 9990075
4-Ethoxynaphthalene-1,2-dione
CID 343759
(-)-3-Butylphthalide
CID 11116832
2-Isopropenyl-2,3-dihydronaphtho[2,3-b]furan-4,9-dione
CID 364109
(3R)-Dunnione, (rel)-
CID 53322969
3-Bromo-2,2-dimethyl-3,4-dihydro-2H-benzo(h)chromene-5,6-dione
CID 264070
2,3-Dihydronaphtho[1,2-b]furan-4,5-dione
CID 599130
Nor-Beta-Lapachone
CID 5249188

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (CID 10358679) is 2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is CC(C)(Br)C1CC2=C(O1)c1ccccc1C(=O)C2=O.
What is the InChIKey of 2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The InChIKey is JDJAGYRJGRXTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-15(2,16)11-7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-11/h3-6,11H,7H2,1-2H3.
What are the key properties of 2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione has a molecular weight of 321.17 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 10358679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).