methyl 2-cyano-2-(2-fluoroethoxyimino)acetate

C6H7FN2O3 — CID 54094558

IUPACmethyl 2-cyano-2-(2-fluoroethoxyimino)acetate
SMILESCOC(=O)C(C#N)=NOCCF
InChIInChI=1S/C6H7FN2O3/c1-11-6(10)5(4-8)9-12-3-2-7/h2-3H2,1H3
InChIKeyMWEVFKWPUJQFIO-UHFFFAOYSA-N
MW174.13 g/mol
LogP0.03
Rot. Bonds4

About methyl 2-cyano-2-(2-fluoroethoxyimino)acetate

methyl 2-cyano-2-(2-fluoroethoxyimino)acetate (PubChem CID 54094558) has the molecular formula C6H7FN2O3 and a molecular weight of 174.13 g/mol. Its IUPAC name is methyl 2-cyano-2-(2-fluoroethoxyimino)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(2-fluoroethoxyimino)acetate
PubChem CID54094558
Molecular FormulaC6H7FN2O3
Molecular Weight174.13 g/mol
Exact Mass174.04
IUPAC Namemethyl 2-cyano-2-(2-fluoroethoxyimino)acetate
SMILESCOC(=O)C(C#N)=NOCCF
InChIInChI=1S/C6H7FN2O3/c1-11-6(10)5(4-8)9-12-3-2-7/h2-3H2,1H3
InChIKeyMWEVFKWPUJQFIO-UHFFFAOYSA-N
XLogP0.03
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.13
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(2-fluoroethoxyimino)acetate?
The IUPAC name of methyl 2-cyano-2-(2-fluoroethoxyimino)acetate (CID 54094558) is methyl 2-cyano-2-(2-fluoroethoxyimino)acetate.
What is the SMILES notation for methyl 2-cyano-2-(2-fluoroethoxyimino)acetate?
The canonical SMILES for methyl 2-cyano-2-(2-fluoroethoxyimino)acetate is COC(=O)C(C#N)=NOCCF.
What is the InChIKey of methyl 2-cyano-2-(2-fluoroethoxyimino)acetate?
The InChIKey is MWEVFKWPUJQFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O3/c1-11-6(10)5(4-8)9-12-3-2-7/h2-3H2,1H3.
What are the key properties of methyl 2-cyano-2-(2-fluoroethoxyimino)acetate?
methyl 2-cyano-2-(2-fluoroethoxyimino)acetate has a molecular weight of 174.13 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(2-fluoroethoxyimino)acetate is sourced from PubChem (CID 54094558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).