2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione

C20H13NO4 — CID 2853218

IUPAC2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H13NO4/c22-19-14-5-1-3-13-4-2-6-15(18(13)14)20(23)21(19)10-12-7-8-16-17(9-12)25-11-24-16/h1-9H,10-11H2
InChIKeyUZTNBKGRMIQKMR-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.36
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione

2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 2853218) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
PubChem CID2853218
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H13NO4/c22-19-14-5-1-3-13-4-2-6-15(18(13)14)20(23)21(19)10-12-7-8-16-17(9-12)25-11-24-16/h1-9H,10-11H2
InChIKeyUZTNBKGRMIQKMR-UHFFFAOYSA-N
XLogP3.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
CID 175547651
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 6212304
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
3-(1,3-benzodioxol-5-ylmethyl)-5-methylideneimidazolidine-2,4-dione
CID 89140746
(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 97289118
2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 40789124
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 17435536
4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide
CID 71602540
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
CID 56860816
(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 94850927
2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7042190
(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91906010

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione (CID 2853218) is 2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is UZTNBKGRMIQKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4/c22-19-14-5-1-3-13-4-2-6-15(18(13)14)20(23)21(19)10-12-7-8-16-17(9-12)25-11-24-16/h1-9H,10-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione?
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 331.33 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2853218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).