2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H17NO2 — CID 2925482

IUPAC2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCc1ccccc1N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C16H17NO2/c1-2-11-7-3-6-10-14(11)17-15(18)12-8-4-5-9-13(12)16(17)19/h3-7,10,12-13H,2,8-9H2,1H3
InChIKeyVZXDGZDOHPIJMM-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.70
Rot. Bonds2

About 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2925482) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2925482
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCc1ccccc1N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C16H17NO2/c1-2-11-7-3-6-10-14(11)17-15(18)12-8-4-5-9-13(12)16(17)19/h3-7,10,12-13H,2,8-9H2,1H3
InChIKeyVZXDGZDOHPIJMM-UHFFFAOYSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2925482) is 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCc1ccccc1N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VZXDGZDOHPIJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-2-11-7-3-6-10-14(11)17-15(18)12-8-4-5-9-13(12)16(17)19/h3-7,10,12-13H,2,8-9H2,1H3.
What are the key properties of 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 255.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2925482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).