ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate

C11H10FNO5 — CID 14793036

IUPACethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10FNO5/c1-2-18-11(15)9(12)10(14)7-3-5-8(6-4-7)13(16)17/h3-6,9H,2H2,1H3
InChIKeyPTLJXLGYXDVWDB-UHFFFAOYSA-N
MW255.20 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate

ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate (PubChem CID 14793036) has the molecular formula C11H10FNO5 and a molecular weight of 255.20 g/mol. Its IUPAC name is ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate
PubChem CID14793036
Molecular FormulaC11H10FNO5
Molecular Weight255.20 g/mol
Exact Mass255.05
IUPAC Nameethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10FNO5/c1-2-18-11(15)9(12)10(14)7-3-5-8(6-4-7)13(16)17/h3-6,9H,2H2,1H3
InChIKeyPTLJXLGYXDVWDB-UHFFFAOYSA-N
XLogP1.68
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

p-Nitroacetophenone
CID 7487
Ethyl 4-nitrobenzoate
CID 7457
Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester
CID 13281
4,4,4-Trifluoro-1-(4-nitrophenyl)-1,3-butanedione
CID 11065204
Butyl 4-nitrobenzoate
CID 67121
Ethyl 4-nitrophenylacetate
CID 79517
Benzoic acid, 4-nitro-, octyl ester
CID 80997
1-(4-Nitrophenyl)-1-propanone
CID 94726
1,3-Butanedione, 1-(4-nitrophenyl)-
CID 95162
4-Nitrophenylglyoxylic acid
CID 151940
Ethyl 2-(4-nitrobenzylidene)-3-oxobutanoate
CID 5388618
Benzoic acid, 4-nitro-, propyl ester
CID 7182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate (CID 14793036) is ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate is CCOC(=O)C(F)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate?
The InChIKey is PTLJXLGYXDVWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO5/c1-2-18-11(15)9(12)10(14)7-3-5-8(6-4-7)13(16)17/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate?
ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate has a molecular weight of 255.20 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 14793036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).