ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate

C11H9ClFNO5 — CID 58334565

IUPACethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C11H9ClFNO5/c1-2-19-11(16)5-10(15)6-3-9(14(17)18)8(13)4-7(6)12/h3-4H,2,5H2,1H3
InChIKeyVAVWDDRPNYAYGL-UHFFFAOYSA-N
MW289.65 g/mol
LogP2.52
Rot. Bonds5

About ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate

ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate (PubChem CID 58334565) has the molecular formula C11H9ClFNO5 and a molecular weight of 289.65 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate
PubChem CID58334565
Molecular FormulaC11H9ClFNO5
Molecular Weight289.65 g/mol
Exact Mass289.02
IUPAC Nameethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C11H9ClFNO5/c1-2-19-11(16)5-10(15)6-3-9(14(17)18)8(13)4-7(6)12/h3-4H,2,5H2,1H3
InChIKeyVAVWDDRPNYAYGL-UHFFFAOYSA-N
XLogP2.52
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.65
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate (CID 58334565) is ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate?
The InChIKey is VAVWDDRPNYAYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO5/c1-2-19-11(16)5-10(15)6-3-9(14(17)18)8(13)4-7(6)12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate?
ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate has a molecular weight of 289.65 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 58334565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).