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

C11H10FNO5 — CID 143519036

IUPACethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H10FNO5/c1-2-18-11(15)8(6-14)7-3-4-10(13(16)17)9(12)5-7/h3-6,8H,2H2,1H3
InChIKeyOCMHGWKKDIAIEM-UHFFFAOYSA-N
MW255.20 g/mol
LogP1.58
Rot. Bonds5

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

ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate (PubChem CID 143519036) has the molecular formula C11H10FNO5 and a molecular weight of 255.20 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
PubChem CID143519036
Molecular FormulaC11H10FNO5
Molecular Weight255.20 g/mol
Exact Mass255.05
IUPAC Nameethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H10FNO5/c1-2-18-11(15)8(6-14)7-3-4-10(13(16)17)9(12)5-7/h3-6,8H,2H2,1H3
InChIKeyOCMHGWKKDIAIEM-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate
CID 59840737
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethanamine
CID 11063781
ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate
CID 21200441
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
CID 21200432
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
ethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 62680737
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate (CID 143519036) is ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate is CCOC(=O)C(C=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate?
The InChIKey is OCMHGWKKDIAIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO5/c1-2-18-11(15)8(6-14)7-3-4-10(13(16)17)9(12)5-7/h3-6,8H,2H2,1H3.
What are the key properties of ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate?
ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate has a molecular weight of 255.20 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 143519036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).