6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione

C17H14BrNO4 — CID 15872212

IUPAC6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione
SMILESC=C(C)C(CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)OO
InChIInChI=1S/C17H14BrNO4/c1-9(2)14(23-22)8-19-16(20)11-5-3-4-10-13(18)7-6-12(15(10)11)17(19)21/h3-7,14,22H,1,8H2,2H3
InChIKeyJDJFKGOJXQSAKD-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.63
Rot. Bonds4

About 6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione

6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 15872212) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione
PubChem CID15872212
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione
SMILESC=C(C)C(CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)OO
InChIInChI=1S/C17H14BrNO4/c1-9(2)14(23-22)8-19-16(20)11-5-3-4-10-13(18)7-6-12(15(10)11)17(19)21/h3-7,14,22H,1,8H2,2H3
InChIKeyJDJFKGOJXQSAKD-UHFFFAOYSA-N
XLogP3.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

14-(2-hydroperoxy-3-methylbut-3-enyl)-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
CID 10787346
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116
6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
CID 175160869
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
CID 146591578
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
CID 102165860
N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide
CID 132575718
ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate
CID 13084261
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide
CID 3930711
5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 122385908

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione (CID 15872212) is 6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione is C=C(C)C(CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)OO.
What is the InChIKey of 6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is JDJFKGOJXQSAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-9(2)14(23-22)8-19-16(20)11-5-3-4-10-13(18)7-6-12(15(10)11)17(19)21/h3-7,14,22H,1,8H2,2H3.
What are the key properties of 6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione?
6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 376.21 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 15872212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).