ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate

C12H15N3O3 — CID 20849886

IUPACethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate
SMILESCCOC(=O)/C=C(/N)NNC(=O)c1ccccc1
InChIInChI=1S/C12H15N3O3/c1-2-18-11(16)8-10(13)14-15-12(17)9-6-4-3-5-7-9/h3-8,14H,2,13H2,1H3,(H,15,17)/b10-8-
InChIKeySHKXNEUTLOOQKZ-NTMALXAHSA-N
MW249.27 g/mol
LogP0.28
Rot. Bonds5

About ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate

ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate (PubChem CID 20849886) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate
PubChem CID20849886
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Nameethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate
SMILESCCOC(=O)/C=C(/N)NNC(=O)c1ccccc1
InChIInChI=1S/C12H15N3O3/c1-2-18-11(16)8-10(13)14-15-12(17)9-6-4-3-5-7-9/h3-8,14H,2,13H2,1H3,(H,15,17)/b10-8-
InChIKeySHKXNEUTLOOQKZ-NTMALXAHSA-N
XLogP0.28
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate (CID 20849886) is ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate is CCOC(=O)/C=C(/N)NNC(=O)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate?
The InChIKey is SHKXNEUTLOOQKZ-NTMALXAHSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-18-11(16)8-10(13)14-15-12(17)9-6-4-3-5-7-9/h3-8,14H,2,13H2,1H3,(H,15,17)/b10-8-.
What are the key properties of ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate?
ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate is sourced from PubChem (CID 20849886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).