2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile

C7H8N4O3 — CID 5307052

IUPAC2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile
SMILESCn1c(=O)n(C)c(=O)n(CC#N)c1=O
InChIInChI=1S/C7H8N4O3/c1-9-5(12)10(2)7(14)11(4-3-8)6(9)13/h4H2,1-2H3
InChIKeyNCXCZPPXVLQATE-UHFFFAOYSA-N
MW196.17 g/mol
LogP-2.23
Rot. Bonds1

About 2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile

2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile (PubChem CID 5307052) has the molecular formula C7H8N4O3 and a molecular weight of 196.17 g/mol. Its IUPAC name is 2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile
PubChem CID5307052
Molecular FormulaC7H8N4O3
Molecular Weight196.17 g/mol
Exact Mass196.06
IUPAC Name2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile
SMILESCn1c(=O)n(C)c(=O)n(CC#N)c1=O
InChIInChI=1S/C7H8N4O3/c1-9-5(12)10(2)7(14)11(4-3-8)6(9)13/h4H2,1-2H3
InChIKeyNCXCZPPXVLQATE-UHFFFAOYSA-N
XLogP-2.23
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 5-2.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile?
The IUPAC name of 2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile (CID 5307052) is 2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile?
The canonical SMILES for 2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile is Cn1c(=O)n(C)c(=O)n(CC#N)c1=O.
What is the InChIKey of 2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile?
The InChIKey is NCXCZPPXVLQATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O3/c1-9-5(12)10(2)7(14)11(4-3-8)6(9)13/h4H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile?
2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile has a molecular weight of 196.17 g/mol, XLogP of -2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile is sourced from PubChem (CID 5307052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).