5-methoxy-2,3-dihydroisoindol-1-one

C9H9NO2 — CID 22064719

IUPAC5-methoxy-2,3-dihydroisoindol-1-one
SMILESCOc1ccc2c(c1)CNC2=O
InChIInChI=1S/C9H9NO2/c1-12-7-2-3-8-6(4-7)5-10-9(8)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyVVXUPZRABQQCKL-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.94
Rot. Bonds1

About 5-methoxy-2,3-dihydroisoindol-1-one

5-methoxy-2,3-dihydroisoindol-1-one (PubChem CID 22064719) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-methoxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-methoxy-2,3-dihydroisoindol-1-one
PubChem CID22064719
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name5-methoxy-2,3-dihydroisoindol-1-one
SMILESCOc1ccc2c(c1)CNC2=O
InChIInChI=1S/C9H9NO2/c1-12-7-2-3-8-6(4-7)5-10-9(8)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyVVXUPZRABQQCKL-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-methoxy-2,3-dihydroisoindol-1-one (CID 22064719) is 5-methoxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-methoxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-methoxy-2,3-dihydroisoindol-1-one is COc1ccc2c(c1)CNC2=O.
What is the InChIKey of 5-methoxy-2,3-dihydroisoindol-1-one?
The InChIKey is VVXUPZRABQQCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-12-7-2-3-8-6(4-7)5-10-9(8)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 5-methoxy-2,3-dihydroisoindol-1-one?
5-methoxy-2,3-dihydroisoindol-1-one has a molecular weight of 163.18 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 22064719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).