3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one

C10H13NO3 — CID 163581282

IUPAC3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
SMILESCOC1C2C3C=CC(O3)C2C(=O)N1C
InChIInChI=1S/C10H13NO3/c1-11-9(12)7-5-3-4-6(14-5)8(7)10(11)13-2/h3-8,10H,1-2H3
InChIKeyGHSXLWAYBUEKAP-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.00
Rot. Bonds1

About 3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one

3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one (PubChem CID 163581282) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one.

Molecular Properties

Compound Name3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
PubChem CID163581282
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
SMILESCOC1C2C3C=CC(O3)C2C(=O)N1C
InChIInChI=1S/C10H13NO3/c1-11-9(12)7-5-3-4-6(14-5)8(7)10(11)13-2/h3-8,10H,1-2H3
InChIKeyGHSXLWAYBUEKAP-UHFFFAOYSA-N
XLogP0.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
The IUPAC name of 3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one (CID 163581282) is 3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one.
What is the SMILES notation for 3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
The canonical SMILES for 3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one is COC1C2C3C=CC(O3)C2C(=O)N1C.
What is the InChIKey of 3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
The InChIKey is GHSXLWAYBUEKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-11-9(12)7-5-3-4-6(14-5)8(7)10(11)13-2/h3-8,10H,1-2H3.
What are the key properties of 3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one has a molecular weight of 195.22 g/mol, XLogP of 0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one is sourced from PubChem (CID 163581282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).