(4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate

C6N6O3 — CID 164760982

IUPAC(4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate
SMILESN#COc1nc(N=C=O)nc(N=C=O)n1
InChIInChI=1S/C6N6O3/c7-1-15-6-11-4(8-2-13)10-5(12-6)9-3-14
InChIKeyYVRYKVOBFQEMQE-UHFFFAOYSA-N
MW204.10 g/mol
LogP-0.33
Rot. Bonds3

About (4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate

(4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate (PubChem CID 164760982) has the molecular formula C6N6O3 and a molecular weight of 204.10 g/mol. Its IUPAC name is (4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate.

Molecular Properties

Compound Name(4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate
PubChem CID164760982
Molecular FormulaC6N6O3
Molecular Weight204.10 g/mol
Exact Mass204.00
IUPAC Name(4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate
SMILESN#COc1nc(N=C=O)nc(N=C=O)n1
InChIInChI=1S/C6N6O3/c7-1-15-6-11-4(8-2-13)10-5(12-6)9-3-14
InChIKeyYVRYKVOBFQEMQE-UHFFFAOYSA-N
XLogP-0.33
TPSA130.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.10
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze (4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-isocyanato-4,6-dimethoxy-1,3,5-triazine
CID 23555917
6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile
CID 89268615
2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine
CID 87382266
(4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate
CID 118068005
(3,5-diisocyanato-2-methylphenyl) cyanate
CID 22157796
(6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate
CID 121356792
(2,5-diisocyanato-3,6-dimethylphenyl) cyanate
CID 118067980
2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine
CID 119091839
(4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate
CID 88859964
2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
CID 83915044
2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 83914040
4-isocyanato-2-methoxypyrimidine
CID 83914053

Frequently Asked Questions

What is the IUPAC name of (4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate?
The IUPAC name of (4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate (CID 164760982) is (4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate.
What is the SMILES notation for (4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate?
The canonical SMILES for (4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate is N#COc1nc(N=C=O)nc(N=C=O)n1.
What is the InChIKey of (4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate?
The InChIKey is YVRYKVOBFQEMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6N6O3/c7-1-15-6-11-4(8-2-13)10-5(12-6)9-3-14.
What are the key properties of (4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate?
(4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate has a molecular weight of 204.10 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate is sourced from PubChem (CID 164760982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).