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

C20H17BrN2O5 — CID 4214067

IUPAC1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(c2cc(Br)ccc2O)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C20H17BrN2O5/c1-20(19(27)28)15-14(16(22-20)12-9-10(21)7-8-13(12)24)17(25)23(18(15)26)11-5-3-2-4-6-11/h2-9,14-16,22,24H,1H3,(H,27,28)
InChIKeyOUEZGDPEORRHDL-UHFFFAOYSA-N
MW445.27 g/mol
LogP2.45
Rot. Bonds3

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

1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4214067) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID4214067
Molecular FormulaC20H17BrN2O5
Molecular Weight445.27 g/mol
Exact Mass444.03
IUPAC Name1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(c2cc(Br)ccc2O)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C20H17BrN2O5/c1-20(19(27)28)15-14(16(22-20)12-9-10(21)7-8-13(12)24)17(25)23(18(15)26)11-5-3-2-4-6-11/h2-9,14-16,22,24H,1H3,(H,27,28)
InChIKeyOUEZGDPEORRHDL-UHFFFAOYSA-N
XLogP2.45
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 52.45
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4214067) is 1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC1(C(=O)O)NC(c2cc(Br)ccc2O)C2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of 1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is OUEZGDPEORRHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c1-20(19(27)28)15-14(16(22-20)12-9-10(21)7-8-13(12)24)17(25)23(18(15)26)11-5-3-2-4-6-11/h2-9,14-16,22,24H,1H3,(H,27,28).
What are the key properties of 1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 445.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4214067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).