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

C19H15BrN2O5 — CID 15996147

IUPAC1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1NC(c2cc(Br)ccc2O)C2C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C19H15BrN2O5/c20-9-6-7-12(23)11(8-9)15-13-14(16(21-15)19(26)27)18(25)22(17(13)24)10-4-2-1-3-5-10/h1-8,13-16,21,23H,(H,26,27)
InChIKeyPYSMFJVJBSZTJA-UHFFFAOYSA-N
MW431.24 g/mol
LogP2.06
Rot. Bonds3

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

1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 15996147) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID15996147
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Name1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1NC(c2cc(Br)ccc2O)C2C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C19H15BrN2O5/c20-9-6-7-12(23)11(8-9)15-13-14(16(21-15)19(26)27)18(25)22(17(13)24)10-4-2-1-3-5-10/h1-8,13-16,21,23H,(H,26,27)
InChIKeyPYSMFJVJBSZTJA-UHFFFAOYSA-N
XLogP2.06
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 52.06
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'}

Analyze 1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 15996147) is 1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C(O)C1NC(c2cc(Br)ccc2O)C2C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of 1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is PYSMFJVJBSZTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c20-9-6-7-12(23)11(8-9)15-13-14(16(21-15)19(26)27)18(25)22(17(13)24)10-4-2-1-3-5-10/h1-8,13-16,21,23H,(H,26,27).
What are the key properties of 1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-bromo-2-hydroxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 431.24 g/mol, XLogP of 2.06, 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)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 15996147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).