5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione

C28H18N2O4 — CID 160590417

IUPAC5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESC#Cc1ccc2c(c1)C(=O)N(C)C2=O.CN1C(=O)c2ccc(C#Cc3ccccc3)cc2C1=O
InChIInChI=1S/C17H11NO2.C11H7NO2/c1-18-16(19)14-10-9-13(11-15(14)17(18)20)8-7-12-5-3-2-4-6-12;1-3-7-4-5-8-9(6-7)11(14)12(2)10(8)13/h2-6,9-11H,1H3;1,4-6H,2H3
InChIKeyRCXZYCYPGQYSON-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.21
Rot. Bonds

About 5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione

5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 160590417) has the molecular formula C28H18N2O4 and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione
PubChem CID160590417
Molecular FormulaC28H18N2O4
Molecular Weight446.46 g/mol
Exact Mass446.13
IUPAC Name5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESC#Cc1ccc2c(c1)C(=O)N(C)C2=O.CN1C(=O)c2ccc(C#Cc3ccccc3)cc2C1=O
InChIInChI=1S/C17H11NO2.C11H7NO2/c1-18-16(19)14-10-9-13(11-15(14)17(18)20)8-7-12-5-3-2-4-6-12;1-3-7-4-5-8-9(6-7)11(14)12(2)10(8)13/h2-6,9-11H,1H3;1,4-6H,2H3
InChIKeyRCXZYCYPGQYSON-UHFFFAOYSA-N
XLogP3.21
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione with MolForge

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Related Compounds

5-ethynyl-2-methylisoindole-1,3-dione;toluene
CID 91598252
2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione
CID 71141187
5-ethynyl-2-(3-ethynylphenyl)isoindole-1,3-dione
CID 71428654
2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione
CID 139971344
bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate
CID 59572185
2-ethyl-5-ethynylisoindole-1,3-dione
CID 58482881
4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene
CID 173472168
2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione
CID 135291642
2-methyl-1,3-dioxo-N-(3-phenylprop-2-ynyl)isoindole-5-carboxamide
CID 51332748
5-(3-hydroxy-3-methylbut-1-ynyl)-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione
CID 59227632
2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 59227630
2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione
CID 973288

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione?
The IUPAC name of 5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione (CID 160590417) is 5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione.
What is the SMILES notation for 5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione?
The canonical SMILES for 5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione is C#Cc1ccc2c(c1)C(=O)N(C)C2=O.CN1C(=O)c2ccc(C#Cc3ccccc3)cc2C1=O.
What is the InChIKey of 5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione?
The InChIKey is RCXZYCYPGQYSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2.C11H7NO2/c1-18-16(19)14-10-9-13(11-15(14)17(18)20)8-7-12-5-3-2-4-6-12;1-3-7-4-5-8-9(6-7)11(14)12(2)10(8)13/h2-6,9-11H,1H3;1,4-6H,2H3.
What are the key properties of 5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione?
5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 446.46 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 160590417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).