5-ethynyl-2-methylisoindole-1,3-dione;toluene

C18H15NO2 — CID 91598252

IUPAC5-ethynyl-2-methylisoindole-1,3-dione;toluene
SMILESC#Cc1ccc2c(c1)C(=O)N(C)C2=O.Cc1ccccc1
InChIInChI=1S/C11H7NO2.C7H8/c1-3-7-4-5-8-9(6-7)11(14)12(2)10(8)13;1-7-5-3-2-4-6-7/h1,4-6H,2H3;2-6H,1H3
InChIKeyRHJNFZIPRHGMLX-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.89
Rot. Bonds

About 5-ethynyl-2-methylisoindole-1,3-dione;toluene

5-ethynyl-2-methylisoindole-1,3-dione;toluene (PubChem CID 91598252) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-ethynyl-2-methylisoindole-1,3-dione;toluene.

Molecular Properties

Compound Name5-ethynyl-2-methylisoindole-1,3-dione;toluene
PubChem CID91598252
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name5-ethynyl-2-methylisoindole-1,3-dione;toluene
SMILESC#Cc1ccc2c(c1)C(=O)N(C)C2=O.Cc1ccccc1
InChIInChI=1S/C11H7NO2.C7H8/c1-3-7-4-5-8-9(6-7)11(14)12(2)10(8)13;1-7-5-3-2-4-6-7/h1,4-6H,2H3;2-6H,1H3
InChIKeyRHJNFZIPRHGMLX-UHFFFAOYSA-N
XLogP2.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-methylisoindole-1,3-dione;toluene?
The IUPAC name of 5-ethynyl-2-methylisoindole-1,3-dione;toluene (CID 91598252) is 5-ethynyl-2-methylisoindole-1,3-dione;toluene.
What is the SMILES notation for 5-ethynyl-2-methylisoindole-1,3-dione;toluene?
The canonical SMILES for 5-ethynyl-2-methylisoindole-1,3-dione;toluene is C#Cc1ccc2c(c1)C(=O)N(C)C2=O.Cc1ccccc1.
What is the InChIKey of 5-ethynyl-2-methylisoindole-1,3-dione;toluene?
The InChIKey is RHJNFZIPRHGMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2.C7H8/c1-3-7-4-5-8-9(6-7)11(14)12(2)10(8)13;1-7-5-3-2-4-6-7/h1,4-6H,2H3;2-6H,1H3.
What are the key properties of 5-ethynyl-2-methylisoindole-1,3-dione;toluene?
5-ethynyl-2-methylisoindole-1,3-dione;toluene has a molecular weight of 277.32 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methylisoindole-1,3-dione;toluene is sourced from PubChem (CID 91598252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).