2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C13H17NO4 — CID 137482807

IUPAC2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCOCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C13H17NO4/c1-2-6-17-7-5-14-12(15)10-8-3-4-9(18-8)11(10)13(14)16/h3-4,8-11H,2,5-7H2,1H3
InChIKeyZGMHJIKBAWTLSO-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.35
Rot. Bonds5

About 2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 137482807) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID137482807
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCOCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C13H17NO4/c1-2-6-17-7-5-14-12(15)10-8-3-4-9(18-8)11(10)13(14)16/h3-4,8-11H,2,5-7H2,1H3
InChIKeyZGMHJIKBAWTLSO-UHFFFAOYSA-N
XLogP0.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 137482807) is 2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CCCOCCN1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of 2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ZGMHJIKBAWTLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-6-17-7-5-14-12(15)10-8-3-4-9(18-8)11(10)13(14)16/h3-4,8-11H,2,5-7H2,1H3.
What are the key properties of 2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 251.28 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 137482807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).