3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile

C12H13N5O3 — CID 2179826

IUPAC3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile
SMILESC=CCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O
InChIInChI=1S/C12H13N5O3/c1-2-7-15-10(18)16(8-3-5-13)12(20)17(11(15)19)9-4-6-14/h2H,1,3-4,7-9H2
InChIKeyZYXSWFOMIGSKSD-UHFFFAOYSA-N
MW275.27 g/mol
LogP-0.81
Rot. Bonds6

About 3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile

3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile (PubChem CID 2179826) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile
PubChem CID2179826
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile
SMILESC=CCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O
InChIInChI=1S/C12H13N5O3/c1-2-7-15-10(18)16(8-3-5-13)12(20)17(11(15)19)9-4-6-14/h2H,1,3-4,7-9H2
InChIKeyZYXSWFOMIGSKSD-UHFFFAOYSA-N
XLogP-0.81
TPSA113.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile?
The IUPAC name of 3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile (CID 2179826) is 3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile is C=CCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O.
What is the InChIKey of 3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile?
The InChIKey is ZYXSWFOMIGSKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-7-15-10(18)16(8-3-5-13)12(20)17(11(15)19)9-4-6-14/h2H,1,3-4,7-9H2.
What are the key properties of 3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile?
3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile has a molecular weight of 275.27 g/mol, XLogP of -0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyanoethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanenitrile is sourced from PubChem (CID 2179826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).