7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one

C17H13NO5 — CID 11849964

IUPAC7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
SMILESO=C1c2c(ccc3c2OCO3)CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13NO5/c19-17-15-11(2-4-13-16(15)23-9-21-13)7-18(17)6-10-1-3-12-14(5-10)22-8-20-12/h1-5H,6-9H2
InChIKeyFYVGGGQYZXCTBV-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.30
Rot. Bonds2

About 7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one

7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one (PubChem CID 11849964) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
PubChem CID11849964
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
SMILESO=C1c2c(ccc3c2OCO3)CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13NO5/c19-17-15-11(2-4-13-16(15)23-9-21-13)7-18(17)6-10-1-3-12-14(5-10)22-8-20-12/h1-5H,6-9H2
InChIKeyFYVGGGQYZXCTBV-UHFFFAOYSA-N
XLogP2.30
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
2-(1,3-benzodioxol-5-ylmethyl)-8-hydroxy-6-methyl-3,4-dihydro-2,6-naphthyridine-1,7-dione
CID 151848895
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione
CID 91899496
3-(1,3-benzodioxol-5-ylmethyl)-5-methylideneimidazolidine-2,4-dione
CID 89140746
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278
4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
CID 117008957
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10450067
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one?
The IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one (CID 11849964) is 7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one.
What is the SMILES notation for 7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one?
The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one is O=C1c2c(ccc3c2OCO3)CN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one?
The InChIKey is FYVGGGQYZXCTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c19-17-15-11(2-4-13-16(15)23-9-21-13)7-18(17)6-10-1-3-12-14(5-10)22-8-20-12/h1-5H,6-9H2.
What are the key properties of 7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one?
7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one has a molecular weight of 311.29 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one is sourced from PubChem (CID 11849964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).