6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C28H21Br2Cl2N3O8 — CID 5081981

IUPAC6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(Br)c1O
InChIInChI=1S/C28H21Br2Cl2N3O8/c1-43-19-9-12(8-18(30)22(19)36)21-15-6-7-16-20(17(15)10-27(31)25(39)33(11-29)26(40)28(21,27)32)24(38)34(23(16)37)13-2-4-14(5-3-13)35(41)42/h2-6,8-9,16-17,20-21,36H,7,10-11H2,1H3
InChIKeyCICHDWFAYQZPKX-UHFFFAOYSA-N
MW758.20 g/mol
LogP4.99
Rot. Bonds5

About 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5081981) has the molecular formula C28H21Br2Cl2N3O8 and a molecular weight of 758.20 g/mol. Its IUPAC name is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5081981
Molecular FormulaC28H21Br2Cl2N3O8
Molecular Weight758.20 g/mol
Exact Mass754.91
IUPAC Name6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(Br)c1O
InChIInChI=1S/C28H21Br2Cl2N3O8/c1-43-19-9-12(8-18(30)22(19)36)21-15-6-7-16-20(17(15)10-27(31)25(39)33(11-29)26(40)28(21,27)32)24(38)34(23(16)37)13-2-4-14(5-3-13)35(41)42/h2-6,8-9,16-17,20-21,36H,7,10-11H2,1H3
InChIKeyCICHDWFAYQZPKX-UHFFFAOYSA-N
XLogP4.99
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.20
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-2-(4-bromophenyl)-6a,9a-dichloro-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646143
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3633551
8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4259081
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-2-(4-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4067068
8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4676493
8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4662327
8-(bromomethyl)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3562932
8-(bromomethyl)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4172886
8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5071234
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(bromomethyl)-2-(4-bromophenyl)-6a,9a-dichloro-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643407
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646132
8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4187332

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5081981) is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(Br)c1O.
What is the InChIKey of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is CICHDWFAYQZPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Br2Cl2N3O8/c1-43-19-9-12(8-18(30)22(19)36)21-15-6-7-16-20(17(15)10-27(31)25(39)33(11-29)26(40)28(21,27)32)24(38)34(23(16)37)13-2-4-14(5-3-13)35(41)42/h2-6,8-9,16-17,20-21,36H,7,10-11H2,1H3.
What are the key properties of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 758.20 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5081981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).