2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C10H15NO3 — CID 18945617

IUPAC2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCON1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C10H15NO3/c1-2-14-11-9(12)7-5-3-4-6-8(7)10(11)13/h7-8H,2-6H2,1H3
InChIKeySVCNXLLQPOTYMR-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.11
Rot. Bonds2

About 2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 18945617) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID18945617
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCON1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C10H15NO3/c1-2-14-11-9(12)7-5-3-4-6-8(7)10(11)13/h7-8H,2-6H2,1H3
InChIKeySVCNXLLQPOTYMR-UHFFFAOYSA-N
XLogP1.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 18945617) is 2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCON1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SVCNXLLQPOTYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-14-11-9(12)7-5-3-4-6-8(7)10(11)13/h7-8H,2-6H2,1H3.
What are the key properties of 2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 197.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 18945617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).