[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

C15H9ClF2N2O5 — CID 2616418

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1cc(F)ccc1F
InChIInChI=1S/C15H9ClF2N2O5/c16-11-6-9(20(23)24)2-3-10(11)15(22)25-7-14(21)19-13-5-8(17)1-4-12(13)18/h1-6H,7H2,(H,19,21)
InChIKeyWUVZPTOMDTUIAI-UHFFFAOYSA-N
MW370.70 g/mol
LogP3.32
Rot. Bonds5

About [2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2616418) has the molecular formula C15H9ClF2N2O5 and a molecular weight of 370.70 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID2616418
Molecular FormulaC15H9ClF2N2O5
Molecular Weight370.70 g/mol
Exact Mass370.02
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1cc(F)ccc1F
InChIInChI=1S/C15H9ClF2N2O5/c16-11-6-9(20(23)24)2-3-10(11)15(22)25-7-14(21)19-13-5-8(17)1-4-12(13)18/h1-6H,7H2,(H,19,21)
InChIKeyWUVZPTOMDTUIAI-UHFFFAOYSA-N
XLogP3.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.70
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616422
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616496
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 2616418) is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is WUVZPTOMDTUIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N2O5/c16-11-6-9(20(23)24)2-3-10(11)15(22)25-7-14(21)19-13-5-8(17)1-4-12(13)18/h1-6H,7H2,(H,19,21).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 370.70 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2616418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).