5,6-dimethoxy-2-propyl-3H-isoindol-1-one

C13H17NO3 — CID 86014069

IUPAC5,6-dimethoxy-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C13H17NO3/c1-4-5-14-8-9-6-11(16-2)12(17-3)7-10(9)13(14)15/h6-7H,4-5,8H2,1-3H3
InChIKeyIUYZWIJIQUEFDB-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.07
Rot. Bonds4

About 5,6-dimethoxy-2-propyl-3H-isoindol-1-one

5,6-dimethoxy-2-propyl-3H-isoindol-1-one (PubChem CID 86014069) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5,6-dimethoxy-2-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-propyl-3H-isoindol-1-one
PubChem CID86014069
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5,6-dimethoxy-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C13H17NO3/c1-4-5-14-8-9-6-11(16-2)12(17-3)7-10(9)13(14)15/h6-7H,4-5,8H2,1-3H3
InChIKeyIUYZWIJIQUEFDB-UHFFFAOYSA-N
XLogP2.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-propyl-3H-isoindol-1-one?
The IUPAC name of 5,6-dimethoxy-2-propyl-3H-isoindol-1-one (CID 86014069) is 5,6-dimethoxy-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-propyl-3H-isoindol-1-one?
The canonical SMILES for 5,6-dimethoxy-2-propyl-3H-isoindol-1-one is CCCN1Cc2cc(OC)c(OC)cc2C1=O.
What is the InChIKey of 5,6-dimethoxy-2-propyl-3H-isoindol-1-one?
The InChIKey is IUYZWIJIQUEFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-5-14-8-9-6-11(16-2)12(17-3)7-10(9)13(14)15/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 5,6-dimethoxy-2-propyl-3H-isoindol-1-one?
5,6-dimethoxy-2-propyl-3H-isoindol-1-one has a molecular weight of 235.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-propyl-3H-isoindol-1-one is sourced from PubChem (CID 86014069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).