ethyl 2-diazo-3-(3-fluorophenyl)propanoate

C11H11FN2O2 — CID 137316247

IUPACethyl 2-diazo-3-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1cccc(F)c1)=[N+]=[N-]
InChIInChI=1S/C11H11FN2O2/c1-2-16-11(15)10(14-13)7-8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChIKeyVMGNJDCLQZDEPF-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.60
Rot. Bonds4

About ethyl 2-diazo-3-(3-fluorophenyl)propanoate

ethyl 2-diazo-3-(3-fluorophenyl)propanoate (PubChem CID 137316247) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is ethyl 2-diazo-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-(3-fluorophenyl)propanoate
PubChem CID137316247
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Nameethyl 2-diazo-3-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1cccc(F)c1)=[N+]=[N-]
InChIInChI=1S/C11H11FN2O2/c1-2-16-11(15)10(14-13)7-8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChIKeyVMGNJDCLQZDEPF-UHFFFAOYSA-N
XLogP1.60
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(Hydroxyimino)-3-(4-flurophenyl)propanoic acid
CID 127046270
(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
Benzeneacetic acid, alpha-diazo-, methyl ester
CID 53436974
(2Z)-2-hydrazinylidene-3-phenylpropanoic acid
CID 127047861
Methyl 2-diazo-2-(2-fluorophenyl)acetate
CID 73062244
4-(Trifluoromethyl)phenyldiazoacetic acid methyl ester
CID 73115612
Methyl 2-diazo-2-(4-fluorophenyl)acetate
CID 74073861
Methyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate
CID 76216836
Ethyl 2-diazo-3-(2-fluorophenyl)-3-oxopropanoate
CID 76818128
ethyl (2E)-2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 101885738
Tert-butyl 2-diazo-2-(2-fluorophenyl)acetate
CID 125496707
Tert-butyl 2-diazo-2-(4-fluorophenyl)acetate
CID 135797330

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-(3-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-diazo-3-(3-fluorophenyl)propanoate (CID 137316247) is ethyl 2-diazo-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-diazo-3-(3-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-diazo-3-(3-fluorophenyl)propanoate is CCOC(=O)C(Cc1cccc(F)c1)=[N+]=[N-].
What is the InChIKey of ethyl 2-diazo-3-(3-fluorophenyl)propanoate?
The InChIKey is VMGNJDCLQZDEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-2-16-11(15)10(14-13)7-8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-diazo-3-(3-fluorophenyl)propanoate?
ethyl 2-diazo-3-(3-fluorophenyl)propanoate has a molecular weight of 222.22 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 137316247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).