ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate

C9H12FNO4 — CID 22156261

IUPACethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC1CC1F)C(C)=O
InChIInChI=1S/C9H12FNO4/c1-3-14-9(13)8(5(2)12)11-15-7-4-6(7)10/h6-7H,3-4H2,1-2H3/b11-8+
InChIKeyAIVSOSFRTORTJQ-DHZHZOJOSA-N
MW217.20 g/mol
LogP0.62
Rot. Bonds5

About ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate

ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate (PubChem CID 22156261) has the molecular formula C9H12FNO4 and a molecular weight of 217.20 g/mol. Its IUPAC name is ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate
PubChem CID22156261
Molecular FormulaC9H12FNO4
Molecular Weight217.20 g/mol
Exact Mass217.08
IUPAC Nameethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC1CC1F)C(C)=O
InChIInChI=1S/C9H12FNO4/c1-3-14-9(13)8(5(2)12)11-15-7-4-6(7)10/h6-7H,3-4H2,1-2H3/b11-8+
InChIKeyAIVSOSFRTORTJQ-DHZHZOJOSA-N
XLogP0.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate (CID 22156261) is ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate is CCOC(=O)/C(=N/OC1CC1F)C(C)=O.
What is the InChIKey of ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate?
The InChIKey is AIVSOSFRTORTJQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H12FNO4/c1-3-14-9(13)8(5(2)12)11-15-7-4-6(7)10/h6-7H,3-4H2,1-2H3/b11-8+.
What are the key properties of ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate?
ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate has a molecular weight of 217.20 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate is sourced from PubChem (CID 22156261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).