2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C13H19NO3 — CID 122459374

IUPAC2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCC1CO1
InChIInChI=1S/C13H19NO3/c15-12-10-5-1-2-6-11(10)13(16)14(12)7-3-4-9-8-17-9/h9-11H,1-8H2
InChIKeyXKQZZYDKGRKBQL-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.34
Rot. Bonds4

About 2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 122459374) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID122459374
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCC1CO1
InChIInChI=1S/C13H19NO3/c15-12-10-5-1-2-6-11(10)13(16)14(12)7-3-4-9-8-17-9/h9-11H,1-8H2
InChIKeyXKQZZYDKGRKBQL-UHFFFAOYSA-N
XLogP1.34
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 122459374) is 2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CCCC1CO1.
What is the InChIKey of 2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is XKQZZYDKGRKBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-12-10-5-1-2-6-11(10)13(16)14(12)7-3-4-9-8-17-9/h9-11H,1-8H2.
What are the key properties of 2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 237.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxiran-2-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 122459374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).