5-methylisoindole-1,3-dione;propane

C12H15NO2 — CID 156794481

IUPAC5-methylisoindole-1,3-dione;propane
SMILESCCC.Cc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C9H7NO2.C3H8/c1-5-2-3-6-7(4-5)9(12)10-8(6)11;1-3-2/h2-4H,1H3,(H,10,11,12);3H2,1-2H3
InChIKeyXYGZOHHQJYOQJD-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.29
Rot. Bonds

About 5-methylisoindole-1,3-dione;propane

5-methylisoindole-1,3-dione;propane (PubChem CID 156794481) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 5-methylisoindole-1,3-dione;propane.

Molecular Properties

Compound Name5-methylisoindole-1,3-dione;propane
PubChem CID156794481
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name5-methylisoindole-1,3-dione;propane
SMILESCCC.Cc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C9H7NO2.C3H8/c1-5-2-3-6-7(4-5)9(12)10-8(6)11;1-3-2/h2-4H,1H3,(H,10,11,12);3H2,1-2H3
InChIKeyXYGZOHHQJYOQJD-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 5-methylisoindole-1,3-dione;propane?
The IUPAC name of 5-methylisoindole-1,3-dione;propane (CID 156794481) is 5-methylisoindole-1,3-dione;propane.
What is the SMILES notation for 5-methylisoindole-1,3-dione;propane?
The canonical SMILES for 5-methylisoindole-1,3-dione;propane is CCC.Cc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-methylisoindole-1,3-dione;propane?
The InChIKey is XYGZOHHQJYOQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C3H8/c1-5-2-3-6-7(4-5)9(12)10-8(6)11;1-3-2/h2-4H,1H3,(H,10,11,12);3H2,1-2H3.
What are the key properties of 5-methylisoindole-1,3-dione;propane?
5-methylisoindole-1,3-dione;propane has a molecular weight of 205.26 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylisoindole-1,3-dione;propane is sourced from PubChem (CID 156794481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).