2-ethyl-4,5-dihydroisoindole-1,3-dione

C10H11NO2 — CID 89174719

IUPAC2-ethyl-4,5-dihydroisoindole-1,3-dione
SMILESCCN1C(=O)C2=C(CCC=C2)C1=O
InChIInChI=1S/C10H11NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3,5H,2,4,6H2,1H3
InChIKeyBLPOVIWATCUYHO-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.02
Rot. Bonds1

About 2-ethyl-4,5-dihydroisoindole-1,3-dione

2-ethyl-4,5-dihydroisoindole-1,3-dione (PubChem CID 89174719) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-ethyl-4,5-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-ethyl-4,5-dihydroisoindole-1,3-dione
PubChem CID89174719
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-ethyl-4,5-dihydroisoindole-1,3-dione
SMILESCCN1C(=O)C2=C(CCC=C2)C1=O
InChIInChI=1S/C10H11NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3,5H,2,4,6H2,1H3
InChIKeyBLPOVIWATCUYHO-UHFFFAOYSA-N
XLogP1.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,5-dihydroisoindole-1,3-dione?
The IUPAC name of 2-ethyl-4,5-dihydroisoindole-1,3-dione (CID 89174719) is 2-ethyl-4,5-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-ethyl-4,5-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-ethyl-4,5-dihydroisoindole-1,3-dione is CCN1C(=O)C2=C(CCC=C2)C1=O.
What is the InChIKey of 2-ethyl-4,5-dihydroisoindole-1,3-dione?
The InChIKey is BLPOVIWATCUYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3,5H,2,4,6H2,1H3.
What are the key properties of 2-ethyl-4,5-dihydroisoindole-1,3-dione?
2-ethyl-4,5-dihydroisoindole-1,3-dione has a molecular weight of 177.20 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5-dihydroisoindole-1,3-dione is sourced from PubChem (CID 89174719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).