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

C5H2N10O — CID 3080210

IUPAC2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile
SMILESN#CCOc1nc(N=[N+]=[N-])nc(N=[N+]=[N-])n1
InChIInChI=1S/C5H2N10O/c6-1-2-16-5-10-3(12-14-7)9-4(11-5)13-15-8/h2H2
InChIKeyKWRLEOAKBSAONN-UHFFFAOYSA-N
MW218.14 g/mol
LogP1.66
Rot. Bonds4

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

2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile (PubChem CID 3080210) has the molecular formula C5H2N10O and a molecular weight of 218.14 g/mol. Its IUPAC name is 2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile.

Molecular Properties

Compound Name2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile
PubChem CID3080210
Molecular FormulaC5H2N10O
Molecular Weight218.14 g/mol
Exact Mass218.04
IUPAC Name2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile
SMILESN#CCOc1nc(N=[N+]=[N-])nc(N=[N+]=[N-])n1
InChIInChI=1S/C5H2N10O/c6-1-2-16-5-10-3(12-14-7)9-4(11-5)13-15-8/h2H2
InChIKeyKWRLEOAKBSAONN-UHFFFAOYSA-N
XLogP1.66
TPSA169.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2,4,6-Tricyanomethoxy-s-triazine
CID 120443
Acetonitrile, ((4,6-dichloro-1,3,5-triazin-2-yl)oxy)-
CID 3071534
Acetonitrile, 2,2'-((6-chloro-1,3,5-triazine-2,4-diyl)bis(oxy))bis-
CID 3071535
Acetonitrile, 2,2'-((6-azido-1,3,5-triazine-2,4-diyl)bis(oxy))bis-
CID 3071541
2,4-Diazido-6-ethoxy-1,3,5-triazine
CID 14494375
2,4-Diazido-6-(prop-2-yn-1-yloxy)-1,3,5-triazine
CID 169552851
2,4-Diazido-6-(2-azidoethoxy)-1,3,5-triazine
CID 57145017
2-[[4-Amino-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile
CID 3125395
2,4-Diazido-6-(1-azidoethoxy)-1,3,5-triazine
CID 23221020

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile?
The IUPAC name of 2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile (CID 3080210) is 2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile.
What is the SMILES notation for 2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile?
The canonical SMILES for 2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile is N#CCOc1nc(N=[N+]=[N-])nc(N=[N+]=[N-])n1.
What is the InChIKey of 2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile?
The InChIKey is KWRLEOAKBSAONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N10O/c6-1-2-16-5-10-3(12-14-7)9-4(11-5)13-15-8/h2H2.
What are the key properties of 2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile?
2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile has a molecular weight of 218.14 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diazido-1,3,5-triazin-2-yl)oxy]acetonitrile is sourced from PubChem (CID 3080210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).