2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one

C16H13NO4 — CID 3691062

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO4/c18-15-11-3-1-2-4-12(11)16(19)17(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7,15,18H,8-9H2
InChIKeyULTIGFCSUSNWJU-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.06
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one

2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one (PubChem CID 3691062) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one
PubChem CID3691062
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO4/c18-15-11-3-1-2-4-12(11)16(19)17(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7,15,18H,8-9H2
InChIKeyULTIGFCSUSNWJU-UHFFFAOYSA-N
XLogP2.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one (CID 3691062) is 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one?
The InChIKey is ULTIGFCSUSNWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-15-11-3-1-2-4-12(11)16(19)17(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7,15,18H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one?
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one has a molecular weight of 283.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 3691062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).