ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate

C12H15N3O3 — CID 4090072

IUPACethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate
SMILESCCOC(=O)CC(=NNC(N)=O)c1ccccc1
InChIInChI=1S/C12H15N3O3/c1-2-18-11(16)8-10(14-15-12(13)17)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H3,13,15,17)
InChIKeyCKMYNJARBDZYHV-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.01
Rot. Bonds5

About ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate

ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate (PubChem CID 4090072) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate
PubChem CID4090072
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Nameethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate
SMILESCCOC(=O)CC(=NNC(N)=O)c1ccccc1
InChIInChI=1S/C12H15N3O3/c1-2-18-11(16)8-10(14-15-12(13)17)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H3,13,15,17)
InChIKeyCKMYNJARBDZYHV-UHFFFAOYSA-N
XLogP1.01
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
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 3-(carbamoylhydrazinylidene)-3-phenylpropanoate?
The IUPAC name of ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate (CID 4090072) is ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate?
The canonical SMILES for ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate is CCOC(=O)CC(=NNC(N)=O)c1ccccc1.
What is the InChIKey of ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate?
The InChIKey is CKMYNJARBDZYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-18-11(16)8-10(14-15-12(13)17)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H3,13,15,17).
What are the key properties of ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate?
ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate has a molecular weight of 249.27 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(carbamoylhydrazinylidene)-3-phenylpropanoate is sourced from PubChem (CID 4090072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).