5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C20H17BrN2O6 — CID 4041365

IUPAC5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(c2ccc(O)cc2O)C2C(=O)N(c3ccc(Br)cc3)C(=O)C21
InChIInChI=1S/C20H17BrN2O6/c1-20(19(28)29)15-14(16(22-20)12-7-6-11(24)8-13(12)25)17(26)23(18(15)27)10-4-2-9(21)3-5-10/h2-8,14-16,22,24-25H,1H3,(H,28,29)
InChIKeyRDAKYKIUVBXMMM-UHFFFAOYSA-N
MW461.27 g/mol
LogP2.15
Rot. Bonds3

About 5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4041365) has the molecular formula C20H17BrN2O6 and a molecular weight of 461.27 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID4041365
Molecular FormulaC20H17BrN2O6
Molecular Weight461.27 g/mol
Exact Mass460.03
IUPAC Name5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(c2ccc(O)cc2O)C2C(=O)N(c3ccc(Br)cc3)C(=O)C21
InChIInChI=1S/C20H17BrN2O6/c1-20(19(28)29)15-14(16(22-20)12-7-6-11(24)8-13(12)25)17(26)23(18(15)27)10-4-2-9(21)3-5-10/h2-8,14-16,22,24-25H,1H3,(H,28,29)
InChIKeyRDAKYKIUVBXMMM-UHFFFAOYSA-N
XLogP2.15
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4041365) is 5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC1(C(=O)O)NC(c2ccc(O)cc2O)C2C(=O)N(c3ccc(Br)cc3)C(=O)C21.
What is the InChIKey of 5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is RDAKYKIUVBXMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O6/c1-20(19(28)29)15-14(16(22-20)12-7-6-11(24)8-13(12)25)17(26)23(18(15)27)10-4-2-9(21)3-5-10/h2-8,14-16,22,24-25H,1H3,(H,28,29).
What are the key properties of 5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 461.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4041365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).