ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate

C13H11F2NO6 — CID 134869090

IUPACethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11F2NO6/c1-3-22-13(19)11(6(2)17)12(18)7-4-8(14)9(15)5-10(7)16(20)21/h4-5,11H,3H2,1-2H3
InChIKeyJPZLKVBVGREFHC-UHFFFAOYSA-N
MW315.23 g/mol
LogP1.82
Rot. Bonds6

About ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate

ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate (PubChem CID 134869090) has the molecular formula C13H11F2NO6 and a molecular weight of 315.23 g/mol. Its IUPAC name is ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate
PubChem CID134869090
Molecular FormulaC13H11F2NO6
Molecular Weight315.23 g/mol
Exact Mass315.06
IUPAC Nameethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11F2NO6/c1-3-22-13(19)11(6(2)17)12(18)7-4-8(14)9(15)5-10(7)16(20)21/h4-5,11H,3H2,1-2H3
InChIKeyJPZLKVBVGREFHC-UHFFFAOYSA-N
XLogP1.82
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester
CID 13281
Diethyl 2-(2-nitrobenzyl)malonate
CID 309274
3-Methoxy-2-(2-nitro-benzoyl)-cyclohex-2-enone
CID 11033082
Ethyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate
CID 14793036
Ethyl 2,2-dimethyl-3-(4-nitrophenyl)-3-oxopropanoate
CID 20030732
Ethyl 2-nitro-beta-oxobenzenepropanoate
CID 10561837
Methyl 2-fluoro-3-(4-nitrophenyl)-3-oxopropanoate
CID 139260122
Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate
CID 591275
Ethyl 6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 70024897
Ethyl 3-(5-fluoro-2,4-dinitrophenyl)-3-oxopropanoate
CID 13789811
Tert-butyl 3-(2-fluoro-5-nitrophenyl)-3-oxopropanoate
CID 71653354
Diethyl 4,5-difluoro-2-nitrobenzoyl malonate
CID 129862008

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate (CID 134869090) is ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate?
The InChIKey is JPZLKVBVGREFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO6/c1-3-22-13(19)11(6(2)17)12(18)7-4-8(14)9(15)5-10(7)16(20)21/h4-5,11H,3H2,1-2H3.
What are the key properties of ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate?
ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate has a molecular weight of 315.23 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-difluoro-2-nitrobenzoyl)-3-oxobutanoate is sourced from PubChem (CID 134869090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).