2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile

C7H4N8O2 — CID 3071541

IUPAC2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile
SMILESN#CCOc1nc(N=[N+]=[N-])nc(OCC#N)n1
InChIInChI=1S/C7H4N8O2/c8-1-3-16-6-11-5(14-15-10)12-7(13-6)17-4-2-9/h3-4H2
InChIKeyPYGIKSXPFWWDPQ-UHFFFAOYSA-N
MW232.16 g/mol
LogP0.62
Rot. Bonds5

About 2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile

2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile (PubChem CID 3071541) has the molecular formula C7H4N8O2 and a molecular weight of 232.16 g/mol. Its IUPAC name is 2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile
PubChem CID3071541
Molecular FormulaC7H4N8O2
Molecular Weight232.16 g/mol
Exact Mass232.05
IUPAC Name2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile
SMILESN#CCOc1nc(N=[N+]=[N-])nc(OCC#N)n1
InChIInChI=1S/C7H4N8O2/c8-1-3-16-6-11-5(14-15-10)12-7(13-6)17-4-2-9/h3-4H2
InChIKeyPYGIKSXPFWWDPQ-UHFFFAOYSA-N
XLogP0.62
TPSA153.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The IUPAC name of 2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile (CID 3071541) is 2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile is N#CCOc1nc(N=[N+]=[N-])nc(OCC#N)n1.
What is the InChIKey of 2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The InChIKey is PYGIKSXPFWWDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N8O2/c8-1-3-16-6-11-5(14-15-10)12-7(13-6)17-4-2-9/h3-4H2.
What are the key properties of 2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile?
2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile has a molecular weight of 232.16 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-azido-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile is sourced from PubChem (CID 3071541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).