ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate

C12H15N3O3 — CID 71003521

IUPACethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate
SMILESC=Nc1cc(C(=O)CC(=O)OCC)ccc1NN
InChIInChI=1S/C12H15N3O3/c1-3-18-12(17)7-11(16)8-4-5-9(15-13)10(6-8)14-2/h4-6,15H,2-3,7,13H2,1H3
InChIKeyHHLNKNJNAGGSNF-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.44
Rot. Bonds6

About ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate

ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate (PubChem CID 71003521) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate
PubChem CID71003521
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Nameethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate
SMILESC=Nc1cc(C(=O)CC(=O)OCC)ccc1NN
InChIInChI=1S/C12H15N3O3/c1-3-18-12(17)7-11(16)8-4-5-9(15-13)10(6-8)14-2/h4-6,15H,2-3,7,13H2,1H3
InChIKeyHHLNKNJNAGGSNF-UHFFFAOYSA-N
XLogP1.44
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate (CID 71003521) is ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate is C=Nc1cc(C(=O)CC(=O)OCC)ccc1NN.
What is the InChIKey of ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate?
The InChIKey is HHLNKNJNAGGSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-18-12(17)7-11(16)8-4-5-9(15-13)10(6-8)14-2/h4-6,15H,2-3,7,13H2,1H3.
What are the key properties of ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate?
ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate has a molecular weight of 249.27 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate is sourced from PubChem (CID 71003521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).