[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate

C16H13F2N3O6 — CID 7781439

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13F2N3O6/c17-16(18)27-13-4-2-1-3-11(13)20-14(22)8-26-15(23)9-5-6-10(19)12(7-9)21(24)25/h1-7,16H,8,19H2,(H,20,22)
InChIKeyHXMPLMDDYVNKOB-UHFFFAOYSA-N
MW381.29 g/mol
LogP2.57
Rot. Bonds7

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7781439) has the molecular formula C16H13F2N3O6 and a molecular weight of 381.29 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7781439
Molecular FormulaC16H13F2N3O6
Molecular Weight381.29 g/mol
Exact Mass381.08
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13F2N3O6/c17-16(18)27-13-4-2-1-3-11(13)20-14(22)8-26-15(23)9-5-6-10(19)12(7-9)21(24)25/h1-7,16H,8,19H2,(H,20,22)
InChIKeyHXMPLMDDYVNKOB-UHFFFAOYSA-N
XLogP2.57
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2622444
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990092
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
CID 3255017
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55926564
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 2398748
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 46792973
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7781439) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is HXMPLMDDYVNKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O6/c17-16(18)27-13-4-2-1-3-11(13)20-14(22)8-26-15(23)9-5-6-10(19)12(7-9)21(24)25/h1-7,16H,8,19H2,(H,20,22).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 381.29 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).