5,5-Diphenylbarbituric acid

C16H12N2O3 — CID 46484

IUPAC5,5-diphenyl-1,3-diazinane-2,4,6-trione
SMILESC1=CC=C(C=C1)C2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3
InChIInChI=1S/C16H12N2O3/c19-13-16(11-7-3-1-4-8-11,12-9-5-2-6-10-12)14(20)18-15(21)17-13/h1-10H,(H2,17,18,19,20,21)
InChIKeyIKVPZYAOGOJTLK-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.20
Rot. Bonds2

About 5,5-Diphenylbarbituric acid

5,5-Diphenylbarbituric acid (PubChem CID 46484) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5,5-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-Diphenylbarbituric acid
PubChem CID46484
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name5,5-diphenyl-1,3-diazinane-2,4,6-trione
SMILESC1=CC=C(C=C1)C2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3
InChIInChI=1S/C16H12N2O3/c19-13-16(11-7-3-1-4-8-11,12-9-5-2-6-10-12)14(20)18-15(21)17-13/h1-10H,(H2,17,18,19,20,21)
InChIKeyIKVPZYAOGOJTLK-UHFFFAOYSA-N
XLogP2.20
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity408

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-Diphenylbarbituric acid?
The IUPAC name of 5,5-Diphenylbarbituric acid (CID 46484) is 5,5-diphenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-Diphenylbarbituric acid?
The canonical SMILES for 5,5-Diphenylbarbituric acid is C1=CC=C(C=C1)C2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3.
What is the InChIKey of 5,5-Diphenylbarbituric acid?
The InChIKey is IKVPZYAOGOJTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-13-16(11-7-3-1-4-8-11,12-9-5-2-6-10-12)14(20)18-15(21)17-13/h1-10H,(H2,17,18,19,20,21).
What are the key properties of 5,5-Diphenylbarbituric acid?
5,5-Diphenylbarbituric acid has a molecular weight of 280.28 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-Diphenylbarbituric acid is sourced from PubChem (CID 46484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).