9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione

C21H18BrNO4 — CID 5002780

IUPAC9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione
SMILESCc1ccc(N2C(=O)C3C(=O)Oc4ccc(Br)cc4C3C(C)(C)C2=O)cc1
InChIInChI=1S/C21H18BrNO4/c1-11-4-7-13(8-5-11)23-18(24)16-17(21(2,3)20(23)26)14-10-12(22)6-9-15(14)27-19(16)25/h4-10,16-17H,1-3H3
InChIKeyDJDXMIVSCGGMBJ-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.98
Rot. Bonds1

About 9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione

9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione (PubChem CID 5002780) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is 9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione.

Molecular Properties

Compound Name9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione
PubChem CID5002780
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Name9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione
SMILESCc1ccc(N2C(=O)C3C(=O)Oc4ccc(Br)cc4C3C(C)(C)C2=O)cc1
InChIInChI=1S/C21H18BrNO4/c1-11-4-7-13(8-5-11)23-18(24)16-17(21(2,3)20(23)26)14-10-12(22)6-9-15(14)27-19(16)25/h4-10,16-17H,1-3H3
InChIKeyDJDXMIVSCGGMBJ-UHFFFAOYSA-N
XLogP3.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione?
The IUPAC name of 9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione (CID 5002780) is 9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione.
What is the SMILES notation for 9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione?
The canonical SMILES for 9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione is Cc1ccc(N2C(=O)C3C(=O)Oc4ccc(Br)cc4C3C(C)(C)C2=O)cc1.
What is the InChIKey of 9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione?
The InChIKey is DJDXMIVSCGGMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4/c1-11-4-7-13(8-5-11)23-18(24)16-17(21(2,3)20(23)26)14-10-12(22)6-9-15(14)27-19(16)25/h4-10,16-17H,1-3H3.
What are the key properties of 9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione?
9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione has a molecular weight of 428.28 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione is sourced from PubChem (CID 5002780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).