ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate

C13H18N2O2 — CID 5463131

IUPACethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N\N(C)c1ccccc1
InChIInChI=1S/C13H18N2O2/c1-4-17-13(16)10-11(2)14-15(3)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3/b14-11-
InChIKeyKJSLKNQLXFLFTA-KAMYIIQDSA-N
MW234.30 g/mol
LogP2.45
Rot. Bonds5

About ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate

ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate (PubChem CID 5463131) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate
PubChem CID5463131
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N\N(C)c1ccccc1
InChIInChI=1S/C13H18N2O2/c1-4-17-13(16)10-11(2)14-15(3)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3/b14-11-
InChIKeyKJSLKNQLXFLFTA-KAMYIIQDSA-N
XLogP2.45
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.45
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 (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate (CID 5463131) is ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate is CCOC(=O)C/C(C)=N\N(C)c1ccccc1.
What is the InChIKey of ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate?
The InChIKey is KJSLKNQLXFLFTA-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-17-13(16)10-11(2)14-15(3)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3/b14-11-.
What are the key properties of ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate?
ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate has a molecular weight of 234.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[methyl(phenyl)hydrazinylidene]butanoate is sourced from PubChem (CID 5463131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).