2-ethyl-5-ethynylisoindole-1,3-dione

C12H9NO2 — CID 58482881

IUPAC2-ethyl-5-ethynylisoindole-1,3-dione
SMILESC#Cc1ccc2c(c1)C(=O)N(CC)C2=O
InChIInChI=1S/C12H9NO2/c1-3-8-5-6-9-10(7-8)12(15)13(4-2)11(9)14/h1,5-7H,4H2,2H3
InChIKeyWCDVCSXKTQEHIC-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.28
Rot. Bonds1

About 2-ethyl-5-ethynylisoindole-1,3-dione

2-ethyl-5-ethynylisoindole-1,3-dione (PubChem CID 58482881) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-ethyl-5-ethynylisoindole-1,3-dione.

Molecular Properties

Compound Name2-ethyl-5-ethynylisoindole-1,3-dione
PubChem CID58482881
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name2-ethyl-5-ethynylisoindole-1,3-dione
SMILESC#Cc1ccc2c(c1)C(=O)N(CC)C2=O
InChIInChI=1S/C12H9NO2/c1-3-8-5-6-9-10(7-8)12(15)13(4-2)11(9)14/h1,5-7H,4H2,2H3
InChIKeyWCDVCSXKTQEHIC-UHFFFAOYSA-N
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.28
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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Related Compounds

2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione
CID 135291642
5-ethynyl-2-methylisoindole-1,3-dione;toluene
CID 91598252
6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 160765942
2-ethyl-1,3-dioxoisoindole-5-carbaldehyde
CID 58922228
2-ethyl-5-phenylisoindole-1,3-dione
CID 58482896
5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione
CID 160590417
5-ethynyl-2-(3-ethynylphenyl)isoindole-1,3-dione
CID 71428654
5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane
CID 161382496
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
2-ethyl-5,6-difluoroisoindole-1,3-dione
CID 58482849
2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione
CID 67477607
benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 159881016

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-ethynylisoindole-1,3-dione?
The IUPAC name of 2-ethyl-5-ethynylisoindole-1,3-dione (CID 58482881) is 2-ethyl-5-ethynylisoindole-1,3-dione.
What is the SMILES notation for 2-ethyl-5-ethynylisoindole-1,3-dione?
The canonical SMILES for 2-ethyl-5-ethynylisoindole-1,3-dione is C#Cc1ccc2c(c1)C(=O)N(CC)C2=O.
What is the InChIKey of 2-ethyl-5-ethynylisoindole-1,3-dione?
The InChIKey is WCDVCSXKTQEHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c1-3-8-5-6-9-10(7-8)12(15)13(4-2)11(9)14/h1,5-7H,4H2,2H3.
What are the key properties of 2-ethyl-5-ethynylisoindole-1,3-dione?
2-ethyl-5-ethynylisoindole-1,3-dione has a molecular weight of 199.21 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-ethynylisoindole-1,3-dione is sourced from PubChem (CID 58482881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).