ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate

C12H11F2NO5 — CID 124518473

IUPACethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(C)=O)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H11F2NO5/c1-3-20-12(17)9(6(2)16)10-8(15(18)19)5-4-7(13)11(10)14/h4-5,9H,3H2,1-2H3/t9-/m0/s1
InChIKeyMUADLTCJSNZNAN-VIFPVBQESA-N
MW287.22 g/mol
LogP2.11
Rot. Bonds5

About ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate

ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate (PubChem CID 124518473) has the molecular formula C12H11F2NO5 and a molecular weight of 287.22 g/mol. Its IUPAC name is ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate
PubChem CID124518473
Molecular FormulaC12H11F2NO5
Molecular Weight287.22 g/mol
Exact Mass287.06
IUPAC Nameethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(C)=O)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H11F2NO5/c1-3-20-12(17)9(6(2)16)10-8(15(18)19)5-4-7(13)11(10)14/h4-5,9H,3H2,1-2H3/t9-/m0/s1
InChIKeyMUADLTCJSNZNAN-VIFPVBQESA-N
XLogP2.11
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.11
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

2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid
CID 123783707
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate
CID 134128582
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097
dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate
CID 24824335
ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
CID 143519036
1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine
CID 23221392
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
2-(3-fluoro-2-methyl-6-nitrophenyl)-2-hydroxyacetic acid
CID 131557302
(3-fluoro-2,6-dinitrophenyl) propanoate
CID 174727561

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate (CID 124518473) is ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate is CCOC(=O)[C@@H](C(C)=O)c1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate?
The InChIKey is MUADLTCJSNZNAN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11F2NO5/c1-3-20-12(17)9(6(2)16)10-8(15(18)19)5-4-7(13)11(10)14/h4-5,9H,3H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate?
ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate has a molecular weight of 287.22 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate is sourced from PubChem (CID 124518473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).