ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate

C13H15FN2O2 — CID 166644804

IUPACethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate
SMILESC=CN(/N=C(\C)C(=O)OCC)c1cccc(F)c1
InChIInChI=1S/C13H15FN2O2/c1-4-16(12-8-6-7-11(14)9-12)15-10(3)13(17)18-5-2/h4,6-9H,1,5H2,2-3H3/b15-10+
InChIKeyBWFMHSMWHANQHW-XNTDXEJSSA-N
MW250.27 g/mol
LogP2.71
Rot. Bonds5

About ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate

ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate (PubChem CID 166644804) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate
PubChem CID166644804
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Nameethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate
SMILESC=CN(/N=C(\C)C(=O)OCC)c1cccc(F)c1
InChIInChI=1S/C13H15FN2O2/c1-4-16(12-8-6-7-11(14)9-12)15-10(3)13(17)18-5-2/h4,6-9H,1,5H2,2-3H3/b15-10+
InChIKeyBWFMHSMWHANQHW-XNTDXEJSSA-N
XLogP2.71
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.71
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate (CID 166644804) is ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate is C=CN(/N=C(\C)C(=O)OCC)c1cccc(F)c1.
What is the InChIKey of ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate?
The InChIKey is BWFMHSMWHANQHW-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-4-16(12-8-6-7-11(14)9-12)15-10(3)13(17)18-5-2/h4,6-9H,1,5H2,2-3H3/b15-10+.
What are the key properties of ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate?
ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate has a molecular weight of 250.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[ethenyl-(3-fluorophenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 166644804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).