(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H13Br2NO2 — CID 11862907

IUPAC(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C14H13Br2NO2/c15-11-6-9-10(7-12(11)16)14(19)17(13(9)18)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11-,12-/m0/s1
InChIKeyCTMOORJHJLZVLO-USZNOCQGSA-N
MW387.07 g/mol
LogP3.11
Rot. Bonds1

About (3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11862907) has the molecular formula C14H13Br2NO2 and a molecular weight of 387.07 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11862907
Molecular FormulaC14H13Br2NO2
Molecular Weight387.07 g/mol
Exact Mass384.93
IUPAC Name(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C14H13Br2NO2/c15-11-6-9-10(7-12(11)16)14(19)17(13(9)18)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11-,12-/m0/s1
InChIKeyCTMOORJHJLZVLO-USZNOCQGSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.07
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11862907) is (3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CTMOORJHJLZVLO-USZNOCQGSA-N. The full InChI is InChI=1S/C14H13Br2NO2/c15-11-6-9-10(7-12(11)16)14(19)17(13(9)18)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11-,12-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 387.07 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11862907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).