[2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C13H8F2N2O6 — CID 2428701

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(F)cc1F
InChIInChI=1S/C13H8F2N2O6/c14-7-1-2-9(8(15)5-7)16-11(18)6-22-13(19)10-3-4-12(23-10)17(20)21/h1-5H,6H2,(H,16,18)
InChIKeyZCGUTKGWCXBMCQ-UHFFFAOYSA-N
MW326.21 g/mol
LogP2.26
Rot. Bonds5

About [2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2428701) has the molecular formula C13H8F2N2O6 and a molecular weight of 326.21 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2428701
Molecular FormulaC13H8F2N2O6
Molecular Weight326.21 g/mol
Exact Mass326.04
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(F)cc1F
InChIInChI=1S/C13H8F2N2O6/c14-7-1-2-9(8(15)5-7)16-11(18)6-22-13(19)10-3-4-12(23-10)17(20)21/h1-5H,6H2,(H,16,18)
InChIKeyZCGUTKGWCXBMCQ-UHFFFAOYSA-N
XLogP2.26
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-iodophenyl)-5-nitrofuran-2-carboxamide
CID 1103958
N-(3-nitrophenyl)furan-2-carboxamide
CID 531897
N-(2-morpholinophenyl)-5-nitrofuran-2-carboxamide
CID 2996093
N-(4-methoxyphenyl)-5-nitrofuran-2-carboxamide
CID 774010
N-(4-morpholin-4-ylphenyl)-5-nitrofuran-2-carboxamide
CID 774021
5-nitro-N-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 757090
N-(4-hydroxyphenyl)(5-nitro(2-furyl))carboxamide
CID 3099053
N-(2-methoxyphenyl)-5-nitrofuran-2-carboxamide
CID 694009
N-[3-[[2-furanyl(oxo)methyl]amino]phenyl]-5-nitro-2-furancarboxamide
CID 790478
[2-(2-Methoxy-5-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2087577
[2-Oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2099057
[2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2380164

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2428701) is [2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is ZCGUTKGWCXBMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O6/c14-7-1-2-9(8(15)5-7)16-11(18)6-22-13(19)10-3-4-12(23-10)17(20)21/h1-5H,6H2,(H,16,18).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 326.21 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2428701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).