4-ethyl-2-propan-2-ylisoindole-1,3-dione

C13H15NO2 — CID 166113919

IUPAC4-ethyl-2-propan-2-ylisoindole-1,3-dione
SMILESCCc1cccc2c1C(=O)N(C(C)C)C2=O
InChIInChI=1S/C13H15NO2/c1-4-9-6-5-7-10-11(9)13(16)14(8(2)3)12(10)15/h5-8H,4H2,1-3H3
InChIKeyDXPCROXDKKXVMK-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.25
Rot. Bonds2

About 4-ethyl-2-propan-2-ylisoindole-1,3-dione

4-ethyl-2-propan-2-ylisoindole-1,3-dione (PubChem CID 166113919) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-ethyl-2-propan-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4-ethyl-2-propan-2-ylisoindole-1,3-dione
PubChem CID166113919
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-ethyl-2-propan-2-ylisoindole-1,3-dione
SMILESCCc1cccc2c1C(=O)N(C(C)C)C2=O
InChIInChI=1S/C13H15NO2/c1-4-9-6-5-7-10-11(9)13(16)14(8(2)3)12(10)15/h5-8H,4H2,1-3H3
InChIKeyDXPCROXDKKXVMK-UHFFFAOYSA-N
XLogP2.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate
CID 154222637
4-amino-2-pentan-2-ylisoindole-1,3-dione
CID 22492374
(2S)-N-(2,6-diethylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1189020
4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione
CID 70493264
ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one
CID 176934239
4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione
CID 176633116
10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone
CID 139182083
4-amino-2-(4-butyl-1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid
CID 22612887
2-(1,5-dioxopentan-2-yl)-5-ethylbenzo[de]isoquinoline-1,3-dione;2-(1,5-dioxopentan-2-yl)-4-ethylisoindole-1,3-dione;bis(yttrium)
CID 165088332
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethyl-6-methylphenyl)-3-methylbutanamide
CID 7081327
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
CID 108872274
8-ethyl-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 22768196

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-propan-2-ylisoindole-1,3-dione?
The IUPAC name of 4-ethyl-2-propan-2-ylisoindole-1,3-dione (CID 166113919) is 4-ethyl-2-propan-2-ylisoindole-1,3-dione.
What is the SMILES notation for 4-ethyl-2-propan-2-ylisoindole-1,3-dione?
The canonical SMILES for 4-ethyl-2-propan-2-ylisoindole-1,3-dione is CCc1cccc2c1C(=O)N(C(C)C)C2=O.
What is the InChIKey of 4-ethyl-2-propan-2-ylisoindole-1,3-dione?
The InChIKey is DXPCROXDKKXVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-9-6-5-7-10-11(9)13(16)14(8(2)3)12(10)15/h5-8H,4H2,1-3H3.
What are the key properties of 4-ethyl-2-propan-2-ylisoindole-1,3-dione?
4-ethyl-2-propan-2-ylisoindole-1,3-dione has a molecular weight of 217.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-propan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 166113919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).