2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione

C15H13NO5 — CID 87118101

IUPAC2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione
SMILESCOCC(OO)N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C15H13NO5/c1-20-8-12(21-19)16-14(17)10-6-2-4-9-5-3-7-11(13(9)10)15(16)18/h2-7,12,19H,8H2,1H3
InChIKeyJOVJMLDDWAAWQA-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.90
Rot. Bonds4

About 2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione

2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 87118101) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione
PubChem CID87118101
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione
SMILESCOCC(OO)N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C15H13NO5/c1-20-8-12(21-19)16-14(17)10-6-2-4-9-5-3-7-11(13(9)10)15(16)18/h2-7,12,19H,8H2,1H3
InChIKeyJOVJMLDDWAAWQA-UHFFFAOYSA-N
XLogP1.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 7472002
(2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
CID 2224775
2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate
CID 59769103
2-(1,1-dihydroxy-3,3-dimethylbutan-2-yl)benzo[de]isoquinoline-1,3-dione;bis(rhodium)
CID 134846701
carbanide;2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]benzo[de]isoquinoline-1,3-dione;bis(rhodium(3+))
CID 134939326
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
2-(1-aminopentan-3-yl)benzo[de]isoquinoline-1,3-dione
CID 62651428
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
tetrakis((2R)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3,3-dimethylbutanoate);bis(rhodium(2+))
CID 172907659

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione (CID 87118101) is 2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione is COCC(OO)N1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is JOVJMLDDWAAWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-8-12(21-19)16-14(17)10-6-2-4-9-5-3-7-11(13(9)10)15(16)18/h2-7,12,19H,8H2,1H3.
What are the key properties of 2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione?
2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 287.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 87118101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).