3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile

C13H13N3O2 — CID 113308344

IUPAC3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
SMILESCC1(C)CNC(=O)N(c2cccc(C#N)c2)C1=O
InChIInChI=1S/C13H13N3O2/c1-13(2)8-15-12(18)16(11(13)17)10-5-3-4-9(6-10)7-14/h3-6H,8H2,1-2H3,(H,15,18)
InChIKeyHTIMWMNOPQNUPY-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.64
Rot. Bonds1

About 3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile

3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile (PubChem CID 113308344) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
PubChem CID113308344
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
SMILESCC1(C)CNC(=O)N(c2cccc(C#N)c2)C1=O
InChIInChI=1S/C13H13N3O2/c1-13(2)8-15-12(18)16(11(13)17)10-5-3-4-9(6-10)7-14/h3-6H,8H2,1-2H3,(H,15,18)
InChIKeyHTIMWMNOPQNUPY-UHFFFAOYSA-N
XLogP1.64
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile?
The IUPAC name of 3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile (CID 113308344) is 3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile.
What is the SMILES notation for 3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile?
The canonical SMILES for 3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile is CC1(C)CNC(=O)N(c2cccc(C#N)c2)C1=O.
What is the InChIKey of 3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile?
The InChIKey is HTIMWMNOPQNUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-13(2)8-15-12(18)16(11(13)17)10-5-3-4-9(6-10)7-14/h3-6H,8H2,1-2H3,(H,15,18).
What are the key properties of 3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile?
3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile is sourced from PubChem (CID 113308344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).