2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile

C6H3N5O2 — CID 3071537

IUPAC2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1NC(=O)NC(=O)N1
InChIInChI=1S/C6H3N5O2/c7-1-3(2-8)4-9-5(12)11-6(13)10-4/h(H3,9,10,11,12,13)
InChIKeyFRBLSBQVVBMGHD-UHFFFAOYSA-N
MW177.12 g/mol
LogP-0.73
Rot. Bonds

About 2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile

2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile (PubChem CID 3071537) has the molecular formula C6H3N5O2 and a molecular weight of 177.12 g/mol. Its IUPAC name is 2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile
PubChem CID3071537
Molecular FormulaC6H3N5O2
Molecular Weight177.12 g/mol
Exact Mass177.03
IUPAC Name2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1NC(=O)NC(=O)N1
InChIInChI=1S/C6H3N5O2/c7-1-3(2-8)4-9-5(12)11-6(13)10-4/h(H3,9,10,11,12,13)
InChIKeyFRBLSBQVVBMGHD-UHFFFAOYSA-N
XLogP-0.73
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile (CID 3071537) is 2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile is N#CC(C#N)=C1NC(=O)NC(=O)N1.
What is the InChIKey of 2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile?
The InChIKey is FRBLSBQVVBMGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O2/c7-1-3(2-8)4-9-5(12)11-6(13)10-4/h(H3,9,10,11,12,13).
What are the key properties of 2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile?
2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile has a molecular weight of 177.12 g/mol, XLogP of -0.73, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dioxo-1,3,5-triazinan-2-ylidene)propanedinitrile is sourced from PubChem (CID 3071537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).