ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate

C12H11FN2O2 — CID 91492640

IUPACethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate
SMILES[H]/N=C(/c1ccc(F)cc1)C(C#N)C(=O)OCC
InChIInChI=1S/C12H11FN2O2/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6,10,15H,2H2,1H3/b15-11-
InChIKeyDOTUZIIJOFCFEC-PTNGSMBKSA-N
MW234.23 g/mol
LogP1.90
Rot. Bonds4

About ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate

ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate (PubChem CID 91492640) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate
PubChem CID91492640
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Nameethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate
SMILES[H]/N=C(/c1ccc(F)cc1)C(C#N)C(=O)OCC
InChIInChI=1S/C12H11FN2O2/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6,10,15H,2H2,1H3/b15-11-
InChIKeyDOTUZIIJOFCFEC-PTNGSMBKSA-N
XLogP1.90
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-cyano-3-phenylpropanoate
CID 228103
Ethyl 2,3-dicyano-3-phenylpropanoate
CID 232334
Ethyl 2-cyano-2-(4-fluorophenyl)acetate
CID 11310281
Ethyl 2-cyano-2-(2-fluorophenyl)acetate
CID 13432078
Ethyl 3-cyano-2-(3-fluorophenyl)propanoate
CID 19882602
Ethyl 2-diazo-2-(4-fluorophenyl)acetate
CID 137300605
Ethyl 3-cyano-3-phenylpropanoate
CID 12414061
Ethyl 2-cyano-2-(3-fluorophenyl)acetate
CID 62878035
(3s)-4-Cyano-3-(4-fluorophenyl)butanoic acid methyl ester
CID 11481429
(3s)-4,4-Dicyano-3-(4-fluorophenyl)butanoic acid methyl ester
CID 102255347
Ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate
CID 123600669
Ethyl 2-diazo-2-(2-fluorophenyl)acetate
CID 125472212

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate?
The IUPAC name of ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate (CID 91492640) is ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate?
The canonical SMILES for ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate is [H]/N=C(/c1ccc(F)cc1)C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate?
The InChIKey is DOTUZIIJOFCFEC-PTNGSMBKSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6,10,15H,2H2,1H3/b15-11-.
What are the key properties of ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate?
ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate has a molecular weight of 234.23 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(4-fluorophenyl)-3-iminopropanoate is sourced from PubChem (CID 91492640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).