(3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H16BrNO2 — CID 98256328

IUPAC(3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C15H16BrNO2/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(16)4-6-11/h3-6,9,12-13H,2,7-8H2,1H3/t9-,12+,13+/m1/s1
InChIKeyBZRNBPGTGIXIOM-ICCXJUOJSA-N
MW322.20 g/mol
LogP3.37
Rot. Bonds1

About (3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98256328) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is (3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98256328
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name(3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C15H16BrNO2/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(16)4-6-11/h3-6,9,12-13H,2,7-8H2,1H3/t9-,12+,13+/m1/s1
InChIKeyBZRNBPGTGIXIOM-ICCXJUOJSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3132078
2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732410
(3aR,5R,7aS)-2-(4-chlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218094
(3aR,5R,7aR)-2-(4-fluorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218108
(3aR,5S,7aR)-2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218120
(3aR,5R,7aS)-2-(4-methoxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7071405
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7438754
(3aR,5S,7aR)-2-(3,4-dimethylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7124718
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155
(3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7270860
2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732388
(3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7036031

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98256328) is (3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is BZRNBPGTGIXIOM-ICCXJUOJSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(16)4-6-11/h3-6,9,12-13H,2,7-8H2,1H3/t9-,12+,13+/m1/s1.
What are the key properties of (3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 322.20 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98256328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).