2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione

C13H13NO2 — CID 85416219

IUPAC2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
SMILESCN1C(=O)C2Cc3ccccc3CC2C1=O
InChIInChI=1S/C13H13NO2/c1-14-12(15)10-6-8-4-2-3-5-9(8)7-11(10)13(14)16/h2-5,10-11H,6-7H2,1H3
InChIKeyYZIMCUWPUBUSDP-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.02
Rot. Bonds

About 2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione

2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione (PubChem CID 85416219) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
PubChem CID85416219
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
SMILESCN1C(=O)C2Cc3ccccc3CC2C1=O
InChIInChI=1S/C13H13NO2/c1-14-12(15)10-6-8-4-2-3-5-9(8)7-11(10)13(14)16/h2-5,10-11H,6-7H2,1H3
InChIKeyYZIMCUWPUBUSDP-UHFFFAOYSA-N
XLogP1.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The IUPAC name of 2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione (CID 85416219) is 2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione is CN1C(=O)C2Cc3ccccc3CC2C1=O.
What is the InChIKey of 2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The InChIKey is YZIMCUWPUBUSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-14-12(15)10-6-8-4-2-3-5-9(8)7-11(10)13(14)16/h2-5,10-11H,6-7H2,1H3.
What are the key properties of 2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione has a molecular weight of 215.25 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 85416219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).