2-methyl-1,8a-dihydroisoquinoline-6,8-dione

C10H11NO2 — CID 70576724

IUPAC2-methyl-1,8a-dihydroisoquinoline-6,8-dione
SMILESCN1C=CC2=CC(=O)CC(=O)C2C1
InChIInChI=1S/C10H11NO2/c1-11-3-2-7-4-8(12)5-10(13)9(7)6-11/h2-4,9H,5-6H2,1H3
InChIKeyUELZFMNNEMCKQA-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.53
Rot. Bonds

About 2-methyl-1,8a-dihydroisoquinoline-6,8-dione

2-methyl-1,8a-dihydroisoquinoline-6,8-dione (PubChem CID 70576724) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-methyl-1,8a-dihydroisoquinoline-6,8-dione.

Molecular Properties

Compound Name2-methyl-1,8a-dihydroisoquinoline-6,8-dione
PubChem CID70576724
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-methyl-1,8a-dihydroisoquinoline-6,8-dione
SMILESCN1C=CC2=CC(=O)CC(=O)C2C1
InChIInChI=1S/C10H11NO2/c1-11-3-2-7-4-8(12)5-10(13)9(7)6-11/h2-4,9H,5-6H2,1H3
InChIKeyUELZFMNNEMCKQA-UHFFFAOYSA-N
XLogP0.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,8a-dihydroisoquinoline-6,8-dione?
The IUPAC name of 2-methyl-1,8a-dihydroisoquinoline-6,8-dione (CID 70576724) is 2-methyl-1,8a-dihydroisoquinoline-6,8-dione.
What is the SMILES notation for 2-methyl-1,8a-dihydroisoquinoline-6,8-dione?
The canonical SMILES for 2-methyl-1,8a-dihydroisoquinoline-6,8-dione is CN1C=CC2=CC(=O)CC(=O)C2C1.
What is the InChIKey of 2-methyl-1,8a-dihydroisoquinoline-6,8-dione?
The InChIKey is UELZFMNNEMCKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-11-3-2-7-4-8(12)5-10(13)9(7)6-11/h2-4,9H,5-6H2,1H3.
What are the key properties of 2-methyl-1,8a-dihydroisoquinoline-6,8-dione?
2-methyl-1,8a-dihydroisoquinoline-6,8-dione has a molecular weight of 177.20 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,8a-dihydroisoquinoline-6,8-dione is sourced from PubChem (CID 70576724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).