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

C14H11Br2Cl2NO2 — CID 98338104

IUPAC(3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-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)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C14H11Br2Cl2NO2/c15-8-4-6-7(5-9(8)16)14(21)19(13(6)20)11-3-1-2-10(17)12(11)18/h1-3,6-9H,4-5H2/t6-,7-,8+,9+/m1/s1
InChIKeyGCOJTIVEHJUDIQ-HXFLIBJXSA-N
MW455.96 g/mol
LogP4.42
Rot. Bonds1

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

(3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98338104) has the molecular formula C14H11Br2Cl2NO2 and a molecular weight of 455.96 g/mol. Its IUPAC name is (3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98338104
Molecular FormulaC14H11Br2Cl2NO2
Molecular Weight455.96 g/mol
Exact Mass452.85
IUPAC Name(3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-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)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C14H11Br2Cl2NO2/c15-8-4-6-7(5-9(8)16)14(21)19(13(6)20)11-3-1-2-10(17)12(11)18/h1-3,6-9H,4-5H2/t6-,7-,8+,9+/m1/s1
InChIKeyGCOJTIVEHJUDIQ-HXFLIBJXSA-N
XLogP4.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 54.42
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'}

Analyze (3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7115541
8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3115520
(3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98172632
(3aS,5S,6R,7aR)-5,6-dibromo-2-(5-chloro-2-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807758
(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99950994
(3aR,5S,6R,7aS)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98120036
(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11862907
3-bromo-1-(2,3-dichlorophenyl)pyrrolidin-2-one
CID 63787709
(15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 41168285
5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3114403
(3S)-3-(4-chloroanilino)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione
CID 51860357
(3R)-3-(4-chloroanilino)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione
CID 93235319

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98338104) is (3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-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)N1c1cccc(Cl)c1Cl.
What is the InChIKey of (3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GCOJTIVEHJUDIQ-HXFLIBJXSA-N. The full InChI is InChI=1S/C14H11Br2Cl2NO2/c15-8-4-6-7(5-9(8)16)14(21)19(13(6)20)11-3-1-2-10(17)12(11)18/h1-3,6-9H,4-5H2/t6-,7-,8+,9+/m1/s1.
What are the key properties of (3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 455.96 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98338104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).