3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile

C13H17N5O — CID 134917166

IUPAC3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile
SMILESCN1NC(C)(c2ccccc2)NN(CCC#N)C1=O
InChIInChI=1S/C13H17N5O/c1-13(11-7-4-3-5-8-11)15-17(2)12(19)18(16-13)10-6-9-14/h3-5,7-8,15-16H,6,10H2,1-2H3
InChIKeyJIMLPXGYFWDMAT-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.15
Rot. Bonds3

About 3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile

3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile (PubChem CID 134917166) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile
PubChem CID134917166
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile
SMILESCN1NC(C)(c2ccccc2)NN(CCC#N)C1=O
InChIInChI=1S/C13H17N5O/c1-13(11-7-4-3-5-8-11)15-17(2)12(19)18(16-13)10-6-9-14/h3-5,7-8,15-16H,6,10H2,1-2H3
InChIKeyJIMLPXGYFWDMAT-UHFFFAOYSA-N
XLogP1.15
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile?
The IUPAC name of 3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile (CID 134917166) is 3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile.
What is the SMILES notation for 3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile?
The canonical SMILES for 3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile is CN1NC(C)(c2ccccc2)NN(CCC#N)C1=O.
What is the InChIKey of 3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile?
The InChIKey is JIMLPXGYFWDMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-13(11-7-4-3-5-8-11)15-17(2)12(19)18(16-13)10-6-9-14/h3-5,7-8,15-16H,6,10H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile?
3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-6-oxo-3-phenyl-1,2,4,5-tetrazinan-1-yl)propanenitrile is sourced from PubChem (CID 134917166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).