2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C12H12N2O3 — CID 3149893

IUPAC2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)C3CC=CCC3C2=O)no1
InChIInChI=1S/C12H12N2O3/c1-7-6-10(13-17-7)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-3,6,8-9H,4-5H2,1H3
InChIKeySSJFYMQRXCTMAV-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.44
Rot. Bonds1

About 2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3149893) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3149893
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)C3CC=CCC3C2=O)no1
InChIInChI=1S/C12H12N2O3/c1-7-6-10(13-17-7)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-3,6,8-9H,4-5H2,1H3
InChIKeySSJFYMQRXCTMAV-UHFFFAOYSA-N
XLogP1.44
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3149893) is 2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cc(N2C(=O)C3CC=CCC3C2=O)no1.
What is the InChIKey of 2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SSJFYMQRXCTMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-6-10(13-17-7)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of 2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 232.24 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3149893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).