9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide

C23H17BrN2O6 — CID 3517566

IUPAC9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
SMILESNC(=O)N1C(=O)C2CC=C3C(c4ccc(O)cc4)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
InChIInChI=1S/C23H17BrN2O6/c24-15-8-16(28)19-14(20(15)29)7-13-11(17(19)9-1-3-10(27)4-2-9)5-6-12-18(13)22(31)26(21(12)30)23(25)32/h1-5,8,12-13,17-18,27H,6-7H2,(H2,25,32)
InChIKeyQJHMZJQZRPWNDX-UHFFFAOYSA-N
MW497.30 g/mol
LogP2.23
Rot. Bonds1

About 9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide

9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (PubChem CID 3517566) has the molecular formula C23H17BrN2O6 and a molecular weight of 497.30 g/mol. Its IUPAC name is 9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.

Molecular Properties

Compound Name9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
PubChem CID3517566
Molecular FormulaC23H17BrN2O6
Molecular Weight497.30 g/mol
Exact Mass496.03
IUPAC Name9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
SMILESNC(=O)N1C(=O)C2CC=C3C(c4ccc(O)cc4)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
InChIInChI=1S/C23H17BrN2O6/c24-15-8-16(28)19-14(20(15)29)7-13-11(17(19)9-1-3-10(27)4-2-9)5-6-12-18(13)22(31)26(21(12)30)23(25)32/h1-5,8,12-13,17-18,27H,6-7H2,(H2,25,32)
InChIKeyQJHMZJQZRPWNDX-UHFFFAOYSA-N
XLogP2.23
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3aS,6S,11aS,11bR)-9-bromo-6-(4-hydroxyphenyl)-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662432
(3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6662081
(3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663297
(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,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663107
9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4318865
6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 5103377
2-ethyl-6-(4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4078519
methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 4171206
(3aS,6S,11aS,11bR)-6-(4-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663957
(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662888
6-(2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4276617

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
The IUPAC name of 9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (CID 3517566) is 9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.
What is the SMILES notation for 9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
The canonical SMILES for 9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is NC(=O)N1C(=O)C2CC=C3C(c4ccc(O)cc4)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O.
What is the InChIKey of 9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
The InChIKey is QJHMZJQZRPWNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O6/c24-15-8-16(28)19-14(20(15)29)7-13-11(17(19)9-1-3-10(27)4-2-9)5-6-12-18(13)22(31)26(21(12)30)23(25)32/h1-5,8,12-13,17-18,27H,6-7H2,(H2,25,32).
What are the key properties of 9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide has a molecular weight of 497.30 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is sourced from PubChem (CID 3517566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).