6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C10H17NO2 — CID 91348121

IUPAC6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCOC1CCC2CN(C)C(=O)C2C1
InChIInChI=1S/C10H17NO2/c1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h7-9H,3-6H2,1-2H3
InChIKeyYLXNZUVHTJBUJY-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.89
Rot. Bonds1

About 6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 91348121) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID91348121
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCOC1CCC2CN(C)C(=O)C2C1
InChIInChI=1S/C10H17NO2/c1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h7-9H,3-6H2,1-2H3
InChIKeyYLXNZUVHTJBUJY-UHFFFAOYSA-N
XLogP0.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 20569169
2-Butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 143035412
4-Methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 12679911
(1aR,2aR,5aS,6aS)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 101788562
(1aS,2aR,5aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 101788567
(1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 134835342
[(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate
CID 134835343
4-Butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 14228067
5-Hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 89276547
2-[3-(Oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 122459374
(3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 134380156
(3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 134380159

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of 6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 91348121) is 6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for 6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for 6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is COC1CCC2CN(C)C(=O)C2C1.
What is the InChIKey of 6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is YLXNZUVHTJBUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h7-9H,3-6H2,1-2H3.
What are the key properties of 6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 91348121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).