5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C12H12Br2N2O3 — CID 3467083

IUPAC5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)C3CC(Br)C(Br)CC3C2=O)no1
InChIInChI=1S/C12H12Br2N2O3/c1-5-2-10(15-19-5)16-11(17)6-3-8(13)9(14)4-7(6)12(16)18/h2,6-9H,3-4H2,1H3
InChIKeyKZLOMWQWZBZOHR-UHFFFAOYSA-N
MW392.05 g/mol
LogP2.41
Rot. Bonds1

About 5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 3467083) has the molecular formula C12H12Br2N2O3 and a molecular weight of 392.05 g/mol. Its IUPAC name is 5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID3467083
Molecular FormulaC12H12Br2N2O3
Molecular Weight392.05 g/mol
Exact Mass389.92
IUPAC Name5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)C3CC(Br)C(Br)CC3C2=O)no1
InChIInChI=1S/C12H12Br2N2O3/c1-5-2-10(15-19-5)16-11(17)6-3-8(13)9(14)4-7(6)12(16)18/h2,6-9H,3-4H2,1H3
InChIKeyKZLOMWQWZBZOHR-UHFFFAOYSA-N
XLogP2.41
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.05
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3149893
(3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6544340
(1S,2S,6R,7R,8R,9R)-8,9-dibromo-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11902829
(1R,2S,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871787
(1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575695
(1R,2S,6S,7R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98186393
(1S,2S,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6567287
(1S,2R,6S,7S,8R,10R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124752642
(1S,2S,6R,7S,8S,10R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124752639
(3aR,4S,7aR)-4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7261011
(3aS,4R,7aS)-4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6552517
(1S,2R,6S,7R,8S)-4-(5-methyl-1,2-oxazol-3-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11905322

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 3467083) is 5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cc(N2C(=O)C3CC(Br)C(Br)CC3C2=O)no1.
What is the InChIKey of 5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KZLOMWQWZBZOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2O3/c1-5-2-10(15-19-5)16-11(17)6-3-8(13)9(14)4-7(6)12(16)18/h2,6-9H,3-4H2,1H3.
What are the key properties of 5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 392.05 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 3467083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).