1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C20H16BrClN2O5 — CID 4148955

IUPAC1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCC1(C(=O)[O-])[NH2+]C(c2cc(Br)ccc2O)C2C(=O)N(c3cccc(Cl)c3)C(=O)C21
InChIInChI=1S/C20H16BrClN2O5/c1-20(19(28)29)15-14(16(23-20)12-7-9(21)5-6-13(12)25)17(26)24(18(15)27)11-4-2-3-10(22)8-11/h2-8,14-16,23,25H,1H3,(H,28,29)
InChIKeyKDZAPOPKRQNTCS-UHFFFAOYSA-N
MW479.71 g/mol
LogP0.74
Rot. Bonds3

About 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 4148955) has the molecular formula C20H16BrClN2O5 and a molecular weight of 479.71 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID4148955
Molecular FormulaC20H16BrClN2O5
Molecular Weight479.71 g/mol
Exact Mass477.99
IUPAC Name1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCC1(C(=O)[O-])[NH2+]C(c2cc(Br)ccc2O)C2C(=O)N(c3cccc(Cl)c3)C(=O)C21
InChIInChI=1S/C20H16BrClN2O5/c1-20(19(28)29)15-14(16(23-20)12-7-9(21)5-6-13(12)25)17(26)24(18(15)27)11-4-2-3-10(22)8-11/h2-8,14-16,23,25H,1H3,(H,28,29)
InChIKeyKDZAPOPKRQNTCS-UHFFFAOYSA-N
XLogP0.74
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.71
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 4577428
methyl (1R,3S,3aS,6aS)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402097
methyl (1R,3S,3aR,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401989
4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 4129150
1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3772630
ethyl (1R,3R,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7404172
[3-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 4065383
(1S,3S,3aR,6aR)-1-(5-bromo-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124820279
methyl (1R,3S,3aR,6aS)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401926
1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2912424
3-(3-chlorophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 3713625
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651673

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 4148955) is 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CC1(C(=O)[O-])[NH2+]C(c2cc(Br)ccc2O)C2C(=O)N(c3cccc(Cl)c3)C(=O)C21.
What is the InChIKey of 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is KDZAPOPKRQNTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O5/c1-20(19(28)29)15-14(16(23-20)12-7-9(21)5-6-13(12)25)17(26)24(18(15)27)11-4-2-3-10(22)8-11/h2-8,14-16,23,25H,1H3,(H,28,29).
What are the key properties of 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 479.71 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 4148955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).