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

C10H8FNO5 — CID 139260122

IUPACmethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate
SMILESCOC(=O)C(F)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8FNO5/c1-17-10(14)8(11)9(13)6-2-4-7(5-3-6)12(15)16/h2-5,8H,1H3
InChIKeyHIGMRJUJGHACDP-UHFFFAOYSA-N
MW241.17 g/mol
LogP1.29
Rot. Bonds4

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

methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate (PubChem CID 139260122) has the molecular formula C10H8FNO5 and a molecular weight of 241.17 g/mol. Its IUPAC name is methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate
PubChem CID139260122
Molecular FormulaC10H8FNO5
Molecular Weight241.17 g/mol
Exact Mass241.04
IUPAC Namemethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate
SMILESCOC(=O)C(F)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8FNO5/c1-17-10(14)8(11)9(13)6-2-4-7(5-3-6)12(15)16/h2-5,8H,1H3
InChIKeyHIGMRJUJGHACDP-UHFFFAOYSA-N
XLogP1.29
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 51.29
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 methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate (CID 139260122) is methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate is COC(=O)C(F)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate?
The InChIKey is HIGMRJUJGHACDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO5/c1-17-10(14)8(11)9(13)6-2-4-7(5-3-6)12(15)16/h2-5,8H,1H3.
What are the key properties of methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate?
methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate has a molecular weight of 241.17 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 139260122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).