2-isocyanato-1,3,5-triazine

C4H2N4O — CID 19694713

IUPAC2-isocyanato-1,3,5-triazine
SMILESO=C=Nc1ncncn1
InChIInChI=1S/C4H2N4O/c9-3-8-4-6-1-5-2-7-4/h1-2H
InChIKeyGRVHWSMDYSGRMD-UHFFFAOYSA-N
MW122.09 g/mol
LogP-0.16
Rot. Bonds1

About 2-isocyanato-1,3,5-triazine

2-isocyanato-1,3,5-triazine (PubChem CID 19694713) has the molecular formula C4H2N4O and a molecular weight of 122.09 g/mol. Its IUPAC name is 2-isocyanato-1,3,5-triazine.

Molecular Properties

Compound Name2-isocyanato-1,3,5-triazine
PubChem CID19694713
Molecular FormulaC4H2N4O
Molecular Weight122.09 g/mol
Exact Mass122.02
IUPAC Name2-isocyanato-1,3,5-triazine
SMILESO=C=Nc1ncncn1
InChIInChI=1S/C4H2N4O/c9-3-8-4-6-1-5-2-7-4/h1-2H
InChIKeyGRVHWSMDYSGRMD-UHFFFAOYSA-N
XLogP-0.16
TPSA68.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.09
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1,3,5-triazine?
The IUPAC name of 2-isocyanato-1,3,5-triazine (CID 19694713) is 2-isocyanato-1,3,5-triazine.
What is the SMILES notation for 2-isocyanato-1,3,5-triazine?
The canonical SMILES for 2-isocyanato-1,3,5-triazine is O=C=Nc1ncncn1.
What is the InChIKey of 2-isocyanato-1,3,5-triazine?
The InChIKey is GRVHWSMDYSGRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N4O/c9-3-8-4-6-1-5-2-7-4/h1-2H.
What are the key properties of 2-isocyanato-1,3,5-triazine?
2-isocyanato-1,3,5-triazine has a molecular weight of 122.09 g/mol, XLogP of -0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1,3,5-triazine is sourced from PubChem (CID 19694713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).