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

C6H6N4O3 — CID 23555917

IUPAC2-isocyanato-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(N=C=O)nc(OC)n1
InChIInChI=1S/C6H6N4O3/c1-12-5-8-4(7-3-11)9-6(10-5)13-2/h1-2H3
InChIKeyWYVDGJLCTNHZDI-UHFFFAOYSA-N
MW182.14 g/mol
LogP-0.14
Rot. Bonds3

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

2-isocyanato-4,6-dimethoxy-1,3,5-triazine (PubChem CID 23555917) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-isocyanato-4,6-dimethoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-isocyanato-4,6-dimethoxy-1,3,5-triazine
PubChem CID23555917
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name2-isocyanato-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(N=C=O)nc(OC)n1
InChIInChI=1S/C6H6N4O3/c1-12-5-8-4(7-3-11)9-6(10-5)13-2/h1-2H3
InChIKeyWYVDGJLCTNHZDI-UHFFFAOYSA-N
XLogP-0.14
TPSA86.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-0.14
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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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4,6-dimethoxy-1,3,5-triazine?
The IUPAC name of 2-isocyanato-4,6-dimethoxy-1,3,5-triazine (CID 23555917) is 2-isocyanato-4,6-dimethoxy-1,3,5-triazine.
What is the SMILES notation for 2-isocyanato-4,6-dimethoxy-1,3,5-triazine?
The canonical SMILES for 2-isocyanato-4,6-dimethoxy-1,3,5-triazine is COc1nc(N=C=O)nc(OC)n1.
What is the InChIKey of 2-isocyanato-4,6-dimethoxy-1,3,5-triazine?
The InChIKey is WYVDGJLCTNHZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c1-12-5-8-4(7-3-11)9-6(10-5)13-2/h1-2H3.
What are the key properties of 2-isocyanato-4,6-dimethoxy-1,3,5-triazine?
2-isocyanato-4,6-dimethoxy-1,3,5-triazine has a molecular weight of 182.14 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4,6-dimethoxy-1,3,5-triazine is sourced from PubChem (CID 23555917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).