[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

C15H9ClFN3O7 — CID 2505089

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H9ClFN3O7/c16-8-1-3-10(13(5-8)20(25)26)15(22)27-7-14(21)18-12-6-9(19(23)24)2-4-11(12)17/h1-6H,7H2,(H,18,21)
InChIKeyNWLSXYOPKSIHKM-UHFFFAOYSA-N
MW397.70 g/mol
LogP3.09
Rot. Bonds6

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 2505089) has the molecular formula C15H9ClFN3O7 and a molecular weight of 397.70 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID2505089
Molecular FormulaC15H9ClFN3O7
Molecular Weight397.70 g/mol
Exact Mass397.01
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H9ClFN3O7/c16-8-1-3-10(13(5-8)20(25)26)15(22)27-7-14(21)18-12-6-9(19(23)24)2-4-11(12)17/h1-6H,7H2,(H,18,21)
InChIKeyNWLSXYOPKSIHKM-UHFFFAOYSA-N
XLogP3.09
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146952
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 2505089) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is NWLSXYOPKSIHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3O7/c16-8-1-3-10(13(5-8)20(25)26)15(22)27-7-14(21)18-12-6-9(19(23)24)2-4-11(12)17/h1-6H,7H2,(H,18,21).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 397.70 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2505089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).