ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate

C13H13F2N3O4 — CID 135404100

IUPACethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(=N\O)/C(C)=N/NC(=O)c1c(F)cccc1F
InChIInChI=1S/C13H13F2N3O4/c1-3-22-13(20)11(18-21)7(2)16-17-12(19)10-8(14)5-4-6-9(10)15/h4-6,21H,3H2,1-2H3,(H,17,19)/b16-7+,18-11-
InChIKeyMFLXZWMOOJFDAE-VBQYLHGJSA-N
MW313.26 g/mol
LogP1.46
Rot. Bonds5

About ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate

ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate (PubChem CID 135404100) has the molecular formula C13H13F2N3O4 and a molecular weight of 313.26 g/mol. Its IUPAC name is ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate.

Molecular Properties

Compound Nameethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate
PubChem CID135404100
Molecular FormulaC13H13F2N3O4
Molecular Weight313.26 g/mol
Exact Mass313.09
IUPAC Nameethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(=N\O)/C(C)=N/NC(=O)c1c(F)cccc1F
InChIInChI=1S/C13H13F2N3O4/c1-3-22-13(20)11(18-21)7(2)16-17-12(19)10-8(14)5-4-6-9(10)15/h4-6,21H,3H2,1-2H3,(H,17,19)/b16-7+,18-11-
InChIKeyMFLXZWMOOJFDAE-VBQYLHGJSA-N
XLogP1.46
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate?
The IUPAC name of ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate (CID 135404100) is ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate.
What is the SMILES notation for ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate?
The canonical SMILES for ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate is CCOC(=O)C(=N\O)/C(C)=N/NC(=O)c1c(F)cccc1F.
What is the InChIKey of ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate?
The InChIKey is MFLXZWMOOJFDAE-VBQYLHGJSA-N. The full InChI is InChI=1S/C13H13F2N3O4/c1-3-22-13(20)11(18-21)7(2)16-17-12(19)10-8(14)5-4-6-9(10)15/h4-6,21H,3H2,1-2H3,(H,17,19)/b16-7+,18-11-.
What are the key properties of ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate?
ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate has a molecular weight of 313.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,3E)-3-[(2,6-difluorobenzoyl)hydrazinylidene]-2-hydroxyiminobutanoate is sourced from PubChem (CID 135404100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).