2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile

C15H15N3O3 — CID 115945781

IUPAC2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
SMILESCCC1(CC)C(=O)NC(=O)N(c2ccccc2C#N)C1=O
InChIInChI=1S/C15H15N3O3/c1-3-15(4-2)12(19)17-14(21)18(13(15)20)11-8-6-5-7-10(11)9-16/h5-8H,3-4H2,1-2H3,(H,17,19,21)
InChIKeyDVMWLJGTVFOHEA-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.95
Rot. Bonds3

About 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile

2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile (PubChem CID 115945781) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
PubChem CID115945781
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
SMILESCCC1(CC)C(=O)NC(=O)N(c2ccccc2C#N)C1=O
InChIInChI=1S/C15H15N3O3/c1-3-15(4-2)12(19)17-14(21)18(13(15)20)11-8-6-5-7-10(11)9-16/h5-8H,3-4H2,1-2H3,(H,17,19,21)
InChIKeyDVMWLJGTVFOHEA-UHFFFAOYSA-N
XLogP1.95
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
The IUPAC name of 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile (CID 115945781) is 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile.
What is the SMILES notation for 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
The canonical SMILES for 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile is CCC1(CC)C(=O)NC(=O)N(c2ccccc2C#N)C1=O.
What is the InChIKey of 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
The InChIKey is DVMWLJGTVFOHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-3-15(4-2)12(19)17-14(21)18(13(15)20)11-8-6-5-7-10(11)9-16/h5-8H,3-4H2,1-2H3,(H,17,19,21).
What are the key properties of 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile has a molecular weight of 285.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile is sourced from PubChem (CID 115945781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).