[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate

C15H9ClF2N2O5 — CID 7763878

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H9ClF2N2O5/c16-8-1-4-13(20(23)24)12(5-8)19-14(21)7-25-15(22)10-3-2-9(17)6-11(10)18/h1-6H,7H2,(H,19,21)
InChIKeyWERCLVOJYBAWRG-UHFFFAOYSA-N
MW370.70 g/mol
LogP3.32
Rot. Bonds5

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 7763878) has the molecular formula C15H9ClF2N2O5 and a molecular weight of 370.70 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID7763878
Molecular FormulaC15H9ClF2N2O5
Molecular Weight370.70 g/mol
Exact Mass370.02
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H9ClF2N2O5/c16-8-1-4-13(20(23)24)12(5-8)19-14(21)7-25-15(22)10-3-2-9(17)6-11(10)18/h1-6H,7H2,(H,19,21)
InChIKeyWERCLVOJYBAWRG-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-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791322
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3969674
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate (CID 7763878) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate is O=C(COC(=O)c1ccc(F)cc1F)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is WERCLVOJYBAWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N2O5/c16-8-1-4-13(20(23)24)12(5-8)19-14(21)7-25-15(22)10-3-2-9(17)6-11(10)18/h1-6H,7H2,(H,19,21).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate 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-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 7763878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).