5-methoxy-3,3-dimethyl-2H-isoindol-1-one

C11H13NO2 — CID 10583876

IUPAC5-methoxy-3,3-dimethyl-2H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(C)(C)NC2=O
InChIInChI=1S/C11H13NO2/c1-11(2)9-6-7(14-3)4-5-8(9)10(13)12-11/h4-6H,1-3H3,(H,12,13)
InChIKeyZLMBGBZUFNKJRJ-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.67
Rot. Bonds1

About 5-methoxy-3,3-dimethyl-2H-isoindol-1-one

5-methoxy-3,3-dimethyl-2H-isoindol-1-one (PubChem CID 10583876) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-methoxy-3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

Compound Name5-methoxy-3,3-dimethyl-2H-isoindol-1-one
PubChem CID10583876
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name5-methoxy-3,3-dimethyl-2H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(C)(C)NC2=O
InChIInChI=1S/C11H13NO2/c1-11(2)9-6-7(14-3)4-5-8(9)10(13)12-11/h4-6H,1-3H3,(H,12,13)
InChIKeyZLMBGBZUFNKJRJ-UHFFFAOYSA-N
XLogP1.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,3-dimethyl-2H-isoindol-1-one?
The IUPAC name of 5-methoxy-3,3-dimethyl-2H-isoindol-1-one (CID 10583876) is 5-methoxy-3,3-dimethyl-2H-isoindol-1-one.
What is the SMILES notation for 5-methoxy-3,3-dimethyl-2H-isoindol-1-one?
The canonical SMILES for 5-methoxy-3,3-dimethyl-2H-isoindol-1-one is COc1ccc2c(c1)C(C)(C)NC2=O.
What is the InChIKey of 5-methoxy-3,3-dimethyl-2H-isoindol-1-one?
The InChIKey is ZLMBGBZUFNKJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-11(2)9-6-7(14-3)4-5-8(9)10(13)12-11/h4-6H,1-3H3,(H,12,13).
What are the key properties of 5-methoxy-3,3-dimethyl-2H-isoindol-1-one?
5-methoxy-3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 191.23 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 10583876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).