ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate

C11H9FN2O3 — CID 137015078

IUPACethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H9FN2O3/c1-2-17-11(16)9(14-13)10(15)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKeyQWQKUWNEXVXXPE-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.24
Rot. Bonds4

About ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate

ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate (PubChem CID 137015078) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate
PubChem CID137015078
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Nameethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H9FN2O3/c1-2-17-11(16)9(14-13)10(15)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKeyQWQKUWNEXVXXPE-UHFFFAOYSA-N
XLogP1.24
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate (CID 137015078) is ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate?
The InChIKey is QWQKUWNEXVXXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-2-17-11(16)9(14-13)10(15)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate?
ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate has a molecular weight of 236.20 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 137015078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).