1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide

C6H8N2O3 — CID 5466554

IUPAC1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide
SMILESCCOC(=O)/C(C#N)=[N+](\C)[O-]
InChIInChI=1S/C6H8N2O3/c1-3-11-6(9)5(4-7)8(2)10/h3H2,1-2H3/b8-5+
InChIKeyLHSZETVFBOKALS-VMPITWQZSA-N
MW156.14 g/mol
LogP-0.35
Rot. Bonds2

About 1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide

1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide (PubChem CID 5466554) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide.

Molecular Properties

Compound Name1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide
PubChem CID5466554
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide
SMILESCCOC(=O)/C(C#N)=[N+](\C)[O-]
InChIInChI=1S/C6H8N2O3/c1-3-11-6(9)5(4-7)8(2)10/h3H2,1-2H3/b8-5+
InChIKeyLHSZETVFBOKALS-VMPITWQZSA-N
XLogP-0.35
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide?
The IUPAC name of 1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide (CID 5466554) is 1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide.
What is the SMILES notation for 1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide?
The canonical SMILES for 1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide is CCOC(=O)/C(C#N)=[N+](\C)[O-].
What is the InChIKey of 1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide?
The InChIKey is LHSZETVFBOKALS-VMPITWQZSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-3-11-6(9)5(4-7)8(2)10/h3H2,1-2H3/b8-5+.
What are the key properties of 1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide?
1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide has a molecular weight of 156.14 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-ethoxy-N-methyl-2-oxoethanimine oxide is sourced from PubChem (CID 5466554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).