ethyl N,2,2-tricyanoethanimidate

C7H6N4O — CID 57117938

IUPACethyl N,2,2-tricyanoethanimidate
SMILESCCO/C(=N\C#N)C(C#N)C#N
InChIInChI=1S/C7H6N4O/c1-2-12-7(11-5-10)6(3-8)4-9/h6H,2H2,1H3/b11-7-
InChIKeyJWIHEJRCWZBBHH-XFFZJAGNSA-N
MW162.15 g/mol
LogP0.57
Rot. Bonds2

About ethyl N,2,2-tricyanoethanimidate

ethyl N,2,2-tricyanoethanimidate (PubChem CID 57117938) has the molecular formula C7H6N4O and a molecular weight of 162.15 g/mol. Its IUPAC name is ethyl N,2,2-tricyanoethanimidate.

Molecular Properties

Compound Nameethyl N,2,2-tricyanoethanimidate
PubChem CID57117938
Molecular FormulaC7H6N4O
Molecular Weight162.15 g/mol
Exact Mass162.05
IUPAC Nameethyl N,2,2-tricyanoethanimidate
SMILESCCO/C(=N\C#N)C(C#N)C#N
InChIInChI=1S/C7H6N4O/c1-2-12-7(11-5-10)6(3-8)4-9/h6H,2H2,1H3/b11-7-
InChIKeyJWIHEJRCWZBBHH-XFFZJAGNSA-N
XLogP0.57
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N,2,2-tricyanoethanimidate?
The IUPAC name of ethyl N,2,2-tricyanoethanimidate (CID 57117938) is ethyl N,2,2-tricyanoethanimidate.
What is the SMILES notation for ethyl N,2,2-tricyanoethanimidate?
The canonical SMILES for ethyl N,2,2-tricyanoethanimidate is CCO/C(=N\C#N)C(C#N)C#N.
What is the InChIKey of ethyl N,2,2-tricyanoethanimidate?
The InChIKey is JWIHEJRCWZBBHH-XFFZJAGNSA-N. The full InChI is InChI=1S/C7H6N4O/c1-2-12-7(11-5-10)6(3-8)4-9/h6H,2H2,1H3/b11-7-.
What are the key properties of ethyl N,2,2-tricyanoethanimidate?
ethyl N,2,2-tricyanoethanimidate has a molecular weight of 162.15 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,2,2-tricyanoethanimidate is sourced from PubChem (CID 57117938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).