2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione

C17H11NO5 — CID 168519754

IUPAC2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione
SMILESCC(=O)c1cc2c(cc1N1C(=O)c3ccccc3C1=O)OCO2
InChIInChI=1S/C17H11NO5/c1-9(19)12-6-14-15(23-8-22-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(18)21/h2-7H,8H2,1H3
InChIKeyGOCYNMXNRYBBLO-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.42
Rot. Bonds2

About 2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione

2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione (PubChem CID 168519754) has the molecular formula C17H11NO5 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione
PubChem CID168519754
Molecular FormulaC17H11NO5
Molecular Weight309.28 g/mol
Exact Mass309.06
IUPAC Name2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione
SMILESCC(=O)c1cc2c(cc1N1C(=O)c3ccccc3C1=O)OCO2
InChIInChI=1S/C17H11NO5/c1-9(19)12-6-14-15(23-8-22-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(18)21/h2-7H,8H2,1H3
InChIKeyGOCYNMXNRYBBLO-UHFFFAOYSA-N
XLogP2.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 79671111
N-methyl-N-phenyl-6-pyrrol-1-yl-1,3-benzodioxole-5-carboxamide
CID 14867761
6-(2-acetylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 79671598
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132242
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838
5,6-diacetyl-2-phenylisoindole-1,3-dione;ethane
CID 143934002
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725718
N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3600348
2-(1,3-dioxoisoindol-2-yl)-5-fluoro-N-methylbenzamide
CID 168517272
2-(1,3-benzodioxol-5-yl)benzoate
CID 7022485
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 67089425

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione?
The IUPAC name of 2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione (CID 168519754) is 2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione is CC(=O)c1cc2c(cc1N1C(=O)c3ccccc3C1=O)OCO2.
What is the InChIKey of 2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione?
The InChIKey is GOCYNMXNRYBBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO5/c1-9(19)12-6-14-15(23-8-22-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(18)21/h2-7H,8H2,1H3.
What are the key properties of 2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione?
2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione has a molecular weight of 309.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione is sourced from PubChem (CID 168519754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).