[2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate

C15H11F2N3O5 — CID 7990272

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C15H11F2N3O5/c16-10-2-1-3-11(17)14(10)19-13(21)7-25-15(22)9-6-8(20(23)24)4-5-12(9)18/h1-6H,7,18H2,(H,19,21)
InChIKeyXQLDOYLHMRDZGD-UHFFFAOYSA-N
MW351.27 g/mol
LogP2.25
Rot. Bonds5

About [2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 7990272) has the molecular formula C15H11F2N3O5 and a molecular weight of 351.27 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID7990272
Molecular FormulaC15H11F2N3O5
Molecular Weight351.27 g/mol
Exact Mass351.07
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C15H11F2N3O5/c16-10-2-1-3-11(17)14(10)19-13(21)7-25-15(22)9-6-8(20(23)24)4-5-12(9)18/h1-6H,7,18H2,(H,19,21)
InChIKeyXQLDOYLHMRDZGD-UHFFFAOYSA-N
XLogP2.25
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-amino-5-nitrobenzoate
CID 7990348
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990116
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990092
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 40631105
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770488
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 3659043
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193920
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 7990272) is [2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate is Nc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is XQLDOYLHMRDZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O5/c16-10-2-1-3-11(17)14(10)19-13(21)7-25-15(22)9-6-8(20(23)24)4-5-12(9)18/h1-6H,7,18H2,(H,19,21).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 351.27 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 7990272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).