ethyl 2-(benzoylhydrazinylidene)propanoate

C12H14N2O3 — CID 2793559

IUPACethyl 2-(benzoylhydrazinylidene)propanoate
SMILESCCOC(=O)C(C)=NNC(=O)c1ccccc1
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)9(2)13-14-11(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyOZNUYZXPDBNKNQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.36
Rot. Bonds4

About ethyl 2-(benzoylhydrazinylidene)propanoate

ethyl 2-(benzoylhydrazinylidene)propanoate (PubChem CID 2793559) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2-(benzoylhydrazinylidene)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzoylhydrazinylidene)propanoate
PubChem CID2793559
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 2-(benzoylhydrazinylidene)propanoate
SMILESCCOC(=O)C(C)=NNC(=O)c1ccccc1
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)9(2)13-14-11(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyOZNUYZXPDBNKNQ-UHFFFAOYSA-N
XLogP1.36
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
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 2-(benzoylhydrazinylidene)propanoate?
The IUPAC name of ethyl 2-(benzoylhydrazinylidene)propanoate (CID 2793559) is ethyl 2-(benzoylhydrazinylidene)propanoate.
What is the SMILES notation for ethyl 2-(benzoylhydrazinylidene)propanoate?
The canonical SMILES for ethyl 2-(benzoylhydrazinylidene)propanoate is CCOC(=O)C(C)=NNC(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzoylhydrazinylidene)propanoate?
The InChIKey is OZNUYZXPDBNKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-17-12(16)9(2)13-14-11(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-(benzoylhydrazinylidene)propanoate?
ethyl 2-(benzoylhydrazinylidene)propanoate has a molecular weight of 234.25 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzoylhydrazinylidene)propanoate is sourced from PubChem (CID 2793559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).