(3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C15H12BrNO3 — CID 11905262

IUPAC(3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12
InChIInChI=1S/C15H12BrNO3/c1-15-6-5-10(20-15)11-12(15)14(19)17(13(11)18)9-4-2-3-8(16)7-9/h2-7,10-12H,1H3/t10-,11-,12-,15+/m1/s1
InChIKeyIMPGFTJASUJEHT-BLTAXRJOSA-N
MW334.17 g/mol
LogP2.28
Rot. Bonds1

About (3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 11905262) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is (3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID11905262
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name(3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12
InChIInChI=1S/C15H12BrNO3/c1-15-6-5-10(20-15)11-12(15)14(19)17(13(11)18)9-4-2-3-8(16)7-9/h2-7,10-12H,1H3/t10-,11-,12-,15+/m1/s1
InChIKeyIMPGFTJASUJEHT-BLTAXRJOSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7R,7aS)-2-(4-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2189413
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
3-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 18389497
(3aS,4S,7R,7aR)-2-(3-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1241079
methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 715006
methyl 3-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoate
CID 2861224
(3aS,4S,7R,7aS)-2-(4-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903643
(3aR,4S,7R,7aR)-2-(3-chloro-4-methylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6544857
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98198283
(3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98198638
(3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126284059
(3aR,4S,7S,7aR)-2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98068442

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 11905262) is (3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is IMPGFTJASUJEHT-BLTAXRJOSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-15-6-5-10(20-15)11-12(15)14(19)17(13(11)18)9-4-2-3-8(16)7-9/h2-7,10-12H,1H3/t10-,11-,12-,15+/m1/s1.
What are the key properties of (3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 334.17 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11905262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).