6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile

C6N6O — CID 89268615

IUPAC6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile
SMILESN#Cc1nc(C#N)nc(N=C=O)n1
InChIInChI=1S/C6N6O/c7-1-4-10-5(2-8)12-6(11-4)9-3-13
InChIKeyRBRNKFYRRZWBKX-UHFFFAOYSA-N
MW172.11 g/mol
LogP-0.42
Rot. Bonds1

About 6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile

6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile (PubChem CID 89268615) has the molecular formula C6N6O and a molecular weight of 172.11 g/mol. Its IUPAC name is 6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile.

Molecular Properties

Compound Name6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile
PubChem CID89268615
Molecular FormulaC6N6O
Molecular Weight172.11 g/mol
Exact Mass172.01
IUPAC Name6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile
SMILESN#Cc1nc(C#N)nc(N=C=O)n1
InChIInChI=1S/C6N6O/c7-1-4-10-5(2-8)12-6(11-4)9-3-13
InChIKeyRBRNKFYRRZWBKX-UHFFFAOYSA-N
XLogP-0.42
TPSA115.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.11
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4,6-diisocyanato-1,3,5-triazin-2-yl) cyanate
CID 164760982
2-isocyanato-4,6-dimethoxy-1,3,5-triazine
CID 23555917
2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine
CID 87382266
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
5-chloro-1H-1,2,4-triazole-3-carbonitrile
CID 70458529
3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile
CID 70451310
2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole
CID 112716692
2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile
CID 142662027
3-isocyanatobenzonitrile
CID 2733315
5-isocyanato-2-methylbenzonitrile
CID 71396270
2,3-dichloro-6-isocyanatobenzonitrile
CID 169355906

Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile?
The IUPAC name of 6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile (CID 89268615) is 6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile.
What is the SMILES notation for 6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile?
The canonical SMILES for 6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile is N#Cc1nc(C#N)nc(N=C=O)n1.
What is the InChIKey of 6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile?
The InChIKey is RBRNKFYRRZWBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6N6O/c7-1-4-10-5(2-8)12-6(11-4)9-3-13.
What are the key properties of 6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile?
6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile has a molecular weight of 172.11 g/mol, XLogP of -0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile is sourced from PubChem (CID 89268615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).