1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione

C10H15NO2 — CID 90797819

IUPAC1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione
SMILESCC1NCCC2CC(=O)C(=O)CC21
InChIInChI=1S/C10H15NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h6-8,11H,2-5H2,1H3
InChIKeyGFWCXULIZIKATJ-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.53
Rot. Bonds

About 1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione

1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione (PubChem CID 90797819) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione.

Molecular Properties

Compound Name1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione
PubChem CID90797819
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione
SMILESCC1NCCC2CC(=O)C(=O)CC21
InChIInChI=1S/C10H15NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h6-8,11H,2-5H2,1H3
InChIKeyGFWCXULIZIKATJ-UHFFFAOYSA-N
XLogP0.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione?
The IUPAC name of 1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione (CID 90797819) is 1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione.
What is the SMILES notation for 1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione?
The canonical SMILES for 1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione is CC1NCCC2CC(=O)C(=O)CC21.
What is the InChIKey of 1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione?
The InChIKey is GFWCXULIZIKATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h6-8,11H,2-5H2,1H3.
What are the key properties of 1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione?
1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione has a molecular weight of 181.23 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione is sourced from PubChem (CID 90797819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).