ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate

C14H15N3O4 — CID 13169202

IUPACethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)/C(=C/c1ccccc1C(=O)OCC)N=[N+]=[N-]
InChIInChI=1S/C14H15N3O4/c1-3-20-13(18)11-8-6-5-7-10(11)9-12(16-17-15)14(19)21-4-2/h5-9H,3-4H2,1-2H3/b12-9-
InChIKeyJIJJAUFTXIWCBV-XFXZXTDPSA-N
MW289.29 g/mol
LogP3.08
Rot. Bonds6

About ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate

ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate (PubChem CID 13169202) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate
PubChem CID13169202
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)/C(=C/c1ccccc1C(=O)OCC)N=[N+]=[N-]
InChIInChI=1S/C14H15N3O4/c1-3-20-13(18)11-8-6-5-7-10(11)9-12(16-17-15)14(19)21-4-2/h5-9H,3-4H2,1-2H3/b12-9-
InChIKeyJIJJAUFTXIWCBV-XFXZXTDPSA-N
XLogP3.08
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate (CID 13169202) is ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate is CCOC(=O)/C(=C/c1ccccc1C(=O)OCC)N=[N+]=[N-].
What is the InChIKey of ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is JIJJAUFTXIWCBV-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-20-13(18)11-8-6-5-7-10(11)9-12(16-17-15)14(19)21-4-2/h5-9H,3-4H2,1-2H3/b12-9-.
What are the key properties of ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate?
ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 289.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 13169202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).