2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione

C20H12N2O4 — CID 90008525

IUPAC2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione
SMILESCN1C(=O)c2cccc(C#Cc3cccc4c3C(=O)N(C)C4=O)c2C1=O
InChIInChI=1S/C20H12N2O4/c1-21-17(23)13-7-3-5-11(15(13)19(21)25)9-10-12-6-4-8-14-16(12)20(26)22(2)18(14)24/h3-8H,1-2H3
InChIKeyKGZCQKRZBDLQIG-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.54
Rot. Bonds

About 2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione

2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione (PubChem CID 90008525) has the molecular formula C20H12N2O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione
PubChem CID90008525
Molecular FormulaC20H12N2O4
Molecular Weight344.33 g/mol
Exact Mass344.08
IUPAC Name2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione
SMILESCN1C(=O)c2cccc(C#Cc3cccc4c3C(=O)N(C)C4=O)c2C1=O
InChIInChI=1S/C20H12N2O4/c1-21-17(23)13-7-3-5-11(15(13)19(21)25)9-10-12-6-4-8-14-16(12)20(26)22(2)18(14)24/h3-8H,1-2H3
InChIKeyKGZCQKRZBDLQIG-UHFFFAOYSA-N
XLogP1.54
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.54
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'}

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Related Compounds

N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,2-diphenylacetamide
CID 23937725
2-methylisoindole-1,3-dione;pyridine
CID 174877202
6-(2-cyclopenta-2,4-dien-1-ylethynyl)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 101266456
4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione
CID 101190130
N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-phenylbenzamide
CID 23854974
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
(E)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide
CID 7157904
4-(2-phenylethynyl)isoindole-1,3-dione
CID 18322647
4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione
CID 126542787
4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159184861
N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide
CID 23904747
N-(2-methyl-1,3-dioxoisoindol-4-yl)cyclobutanecarboxamide
CID 47074120

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione (CID 90008525) is 2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione is CN1C(=O)c2cccc(C#Cc3cccc4c3C(=O)N(C)C4=O)c2C1=O.
What is the InChIKey of 2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione?
The InChIKey is KGZCQKRZBDLQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4/c1-21-17(23)13-7-3-5-11(15(13)19(21)25)9-10-12-6-4-8-14-16(12)20(26)22(2)18(14)24/h3-8H,1-2H3.
What are the key properties of 2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione?
2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione has a molecular weight of 344.33 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione is sourced from PubChem (CID 90008525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).