9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C22H16BrNO5 — CID 5147541

IUPAC9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C=C(Br)C(=O)C2=C1C(c1cccc(O)c1)C1=CCC3C(=O)NC(=O)C3C1C2
InChIInChI=1S/C22H16BrNO5/c23-15-8-16(26)19-14(20(15)27)7-13-11(17(19)9-2-1-3-10(25)6-9)4-5-12-18(13)22(29)24-21(12)28/h1-4,6,8,12-13,17-18,25H,5,7H2,(H,24,28,29)
InChIKeyDSRXKKJVFLTBRZ-UHFFFAOYSA-N
MW454.28 g/mol
LogP2.44
Rot. Bonds1

About 9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5147541) has the molecular formula C22H16BrNO5 and a molecular weight of 454.28 g/mol. Its IUPAC name is 9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID5147541
Molecular FormulaC22H16BrNO5
Molecular Weight454.28 g/mol
Exact Mass453.02
IUPAC Name9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C=C(Br)C(=O)C2=C1C(c1cccc(O)c1)C1=CCC3C(=O)NC(=O)C3C1C2
InChIInChI=1S/C22H16BrNO5/c23-15-8-16(26)19-14(20(15)27)7-13-11(17(19)9-2-1-3-10(25)6-9)4-5-12-18(13)22(29)24-21(12)28/h1-4,6,8,12-13,17-18,25H,5,7H2,(H,24,28,29)
InChIKeyDSRXKKJVFLTBRZ-UHFFFAOYSA-N
XLogP2.44
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4608367
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662268
6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4243915
9-bromo-6-(3-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4136362
(3aS,6R,11aS,11bR)-6-(3-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663940
(3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663104
6-(4-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5140103
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663876
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663905
(3aS,6S,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664662
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663826
6-(2-chloro-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4278159

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5147541) is 9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1C(c1cccc(O)c1)C1=CCC3C(=O)NC(=O)C3C1C2.
What is the InChIKey of 9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is DSRXKKJVFLTBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO5/c23-15-8-16(26)19-14(20(15)27)7-13-11(17(19)9-2-1-3-10(25)6-9)4-5-12-18(13)22(29)24-21(12)28/h1-4,6,8,12-13,17-18,25H,5,7H2,(H,24,28,29).
What are the key properties of 9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 454.28 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5147541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).