(3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione

C12H15NO3 — CID 170549735

IUPAC(3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione
SMILESCCCOCN1C(=O)[C@H]2C=CC=C[C@@H]2C1=O
InChIInChI=1S/C12H15NO3/c1-2-7-16-8-13-11(14)9-5-3-4-6-10(9)12(13)15/h3-6,9-10H,2,7-8H2,1H3/t9-,10-/m0/s1
InChIKeyOQAURBYIJSZFPL-UWVGGRQHSA-N
MW221.26 g/mol
LogP1.10
Rot. Bonds4

About (3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione

(3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 170549735) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione
PubChem CID170549735
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione
SMILESCCCOCN1C(=O)[C@H]2C=CC=C[C@@H]2C1=O
InChIInChI=1S/C12H15NO3/c1-2-7-16-8-13-11(14)9-5-3-4-6-10(9)12(13)15/h3-6,9-10H,2,7-8H2,1H3/t9-,10-/m0/s1
InChIKeyOQAURBYIJSZFPL-UWVGGRQHSA-N
XLogP1.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione (CID 170549735) is (3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione is CCCOCN1C(=O)[C@H]2C=CC=C[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is OQAURBYIJSZFPL-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-7-16-8-13-11(14)9-5-3-4-6-10(9)12(13)15/h3-6,9-10H,2,7-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione?
(3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 221.26 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(propoxymethyl)-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 170549735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).