5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H13Br2NO3 — CID 3114403

IUPAC5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CC(Br)C(Br)CC2C(=O)N1c1ccc(O)cc1
InChIInChI=1S/C14H13Br2NO3/c15-11-5-9-10(6-12(11)16)14(20)17(13(9)19)7-1-3-8(18)4-2-7/h1-4,9-12,18H,5-6H2
InChIKeyKKPZIIQFEYLENP-UHFFFAOYSA-N
MW403.07 g/mol
LogP2.82
Rot. Bonds1

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

5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 3114403) has the molecular formula C14H13Br2NO3 and a molecular weight of 403.07 g/mol. Its IUPAC name is 5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID3114403
Molecular FormulaC14H13Br2NO3
Molecular Weight403.07 g/mol
Exact Mass400.93
IUPAC Name5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CC(Br)C(Br)CC2C(=O)N1c1ccc(O)cc1
InChIInChI=1S/C14H13Br2NO3/c15-11-5-9-10(6-12(11)16)14(20)17(13(9)19)7-1-3-8(18)4-2-7/h1-4,9-12,18H,5-6H2
InChIKeyKKPZIIQFEYLENP-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.07
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60885794
(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
4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 6566813
(3aR,7aR)-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7035661
2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3132078
methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6566625
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98455634
5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 5096893
(3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124717686
ethyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124724602
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 3114403) is 5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CC(Br)C(Br)CC2C(=O)N1c1ccc(O)cc1.
What is the InChIKey of 5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KKPZIIQFEYLENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO3/c15-11-5-9-10(6-12(11)16)14(20)17(13(9)19)7-1-3-8(18)4-2-7/h1-4,9-12,18H,5-6H2.
What are the key properties of 5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 403.07 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 3114403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).