methyl N,2,2-tricyanoethanimidate

C6H4N4O — CID 56982903

IUPACmethyl N,2,2-tricyanoethanimidate
SMILESCO/C(=N\C#N)C(C#N)C#N
InChIInChI=1S/C6H4N4O/c1-11-6(10-4-9)5(2-7)3-8/h5H,1H3/b10-6-
InChIKeyKDBLNHFNVXGCQS-POHAHGRESA-N
MW148.12 g/mol
LogP0.18
Rot. Bonds1

About methyl N,2,2-tricyanoethanimidate

methyl N,2,2-tricyanoethanimidate (PubChem CID 56982903) has the molecular formula C6H4N4O and a molecular weight of 148.12 g/mol. Its IUPAC name is methyl N,2,2-tricyanoethanimidate.

Molecular Properties

Compound Namemethyl N,2,2-tricyanoethanimidate
PubChem CID56982903
Molecular FormulaC6H4N4O
Molecular Weight148.12 g/mol
Exact Mass148.04
IUPAC Namemethyl N,2,2-tricyanoethanimidate
SMILESCO/C(=N\C#N)C(C#N)C#N
InChIInChI=1S/C6H4N4O/c1-11-6(10-4-9)5(2-7)3-8/h5H,1H3/b10-6-
InChIKeyKDBLNHFNVXGCQS-POHAHGRESA-N
XLogP0.18
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 50.18
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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Related Compounds

CID 12272861
CID 12272861
CID 12272862
CID 12272862
CID 11332466
CID 11332466
CID 57117938
CID 57117938

Frequently Asked Questions

What is the IUPAC name of methyl N,2,2-tricyanoethanimidate?
The IUPAC name of methyl N,2,2-tricyanoethanimidate (CID 56982903) is methyl N,2,2-tricyanoethanimidate.
What is the SMILES notation for methyl N,2,2-tricyanoethanimidate?
The canonical SMILES for methyl N,2,2-tricyanoethanimidate is CO/C(=N\C#N)C(C#N)C#N.
What is the InChIKey of methyl N,2,2-tricyanoethanimidate?
The InChIKey is KDBLNHFNVXGCQS-POHAHGRESA-N. The full InChI is InChI=1S/C6H4N4O/c1-11-6(10-4-9)5(2-7)3-8/h5H,1H3/b10-6-.
What are the key properties of methyl N,2,2-tricyanoethanimidate?
methyl N,2,2-tricyanoethanimidate has a molecular weight of 148.12 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,2,2-tricyanoethanimidate is sourced from PubChem (CID 56982903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).