5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione

C16H14N2O2 — CID 90688423

IUPAC5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione
SMILESCC1(c2ccccc2)C(=O)NNc2cccc(c2)C1=O
InChIInChI=1S/C16H14N2O2/c1-16(12-7-3-2-4-8-12)14(19)11-6-5-9-13(10-11)17-18-15(16)20/h2-10,17H,1H3,(H,18,20)
InChIKeyHBJBJIYUSTWYFD-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.28
Rot. Bonds1

About 5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione

5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione (PubChem CID 90688423) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione.

Molecular Properties

Compound Name5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione
PubChem CID90688423
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione
SMILESCC1(c2ccccc2)C(=O)NNc2cccc(c2)C1=O
InChIInChI=1S/C16H14N2O2/c1-16(12-7-3-2-4-8-12)14(19)11-6-5-9-13(10-11)17-18-15(16)20/h2-10,17H,1H3,(H,18,20)
InChIKeyHBJBJIYUSTWYFD-UHFFFAOYSA-N
XLogP2.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.28
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-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione?
The IUPAC name of 5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione (CID 90688423) is 5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione.
What is the SMILES notation for 5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione?
The canonical SMILES for 5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione is CC1(c2ccccc2)C(=O)NNc2cccc(c2)C1=O.
What is the InChIKey of 5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione?
The InChIKey is HBJBJIYUSTWYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-16(12-7-3-2-4-8-12)14(19)11-6-5-9-13(10-11)17-18-15(16)20/h2-10,17H,1H3,(H,18,20).
What are the key properties of 5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione?
5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione has a molecular weight of 266.30 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-phenyl-2,3-diazabicyclo[5.3.1]undeca-1(10),7(11),8-triene-4,6-dione is sourced from PubChem (CID 90688423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).