10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one

C21H15NO5 — CID 5273791

IUPAC10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one
SMILESCN1Cc2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c2C1=O)OCO4
InChIInChI=1S/C21H15NO5/c1-22-8-13-6-11-3-5-15-20(27-10-25-15)18(11)17(19(13)21(22)23)12-2-4-14-16(7-12)26-9-24-14/h2-7H,8-10H2,1H3
InChIKeyXTNIILWMXDHBKW-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.55
Rot. Bonds1

About 10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one

10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one (PubChem CID 5273791) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one.

Molecular Properties

Compound Name10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one
PubChem CID5273791
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one
SMILESCN1Cc2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c2C1=O)OCO4
InChIInChI=1S/C21H15NO5/c1-22-8-13-6-11-3-5-15-20(27-10-25-15)18(11)17(19(13)21(22)23)12-2-4-14-16(7-12)26-9-24-14/h2-7H,8-10H2,1H3
InChIKeyXTNIILWMXDHBKW-UHFFFAOYSA-N
XLogP3.55
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one?
The IUPAC name of 10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one (CID 5273791) is 10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one.
What is the SMILES notation for 10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one?
The canonical SMILES for 10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one is CN1Cc2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c2C1=O)OCO4.
What is the InChIKey of 10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one?
The InChIKey is XTNIILWMXDHBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c1-22-8-13-6-11-3-5-15-20(27-10-25-15)18(11)17(19(13)21(22)23)12-2-4-14-16(7-12)26-9-24-14/h2-7H,8-10H2,1H3.
What are the key properties of 10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one?
10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one has a molecular weight of 361.35 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzodioxol-5-yl)-8-methyl-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one is sourced from PubChem (CID 5273791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).