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

C16H12F2N2O6 — CID 2622444

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H12F2N2O6/c17-16(18)26-13-7-2-1-6-12(13)19-14(21)9-25-15(22)10-4-3-5-11(8-10)20(23)24/h1-8,16H,9H2,(H,19,21)
InChIKeyYISJEWDGEDSAIS-UHFFFAOYSA-N
MW366.28 g/mol
LogP2.99
Rot. Bonds7

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

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 2622444) has the molecular formula C16H12F2N2O6 and a molecular weight of 366.28 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID2622444
Molecular FormulaC16H12F2N2O6
Molecular Weight366.28 g/mol
Exact Mass366.07
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H12F2N2O6/c17-16(18)26-13-7-2-1-6-12(13)19-14(21)9-25-15(22)10-4-3-5-11(8-10)20(23)24/h1-8,16H,9H2,(H,19,21)
InChIKeyYISJEWDGEDSAIS-UHFFFAOYSA-N
XLogP2.99
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990092
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 46792973
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 2398748
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 18077291
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 953075
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate
CID 2397956
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569529

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate (CID 2622444) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is YISJEWDGEDSAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O6/c17-16(18)26-13-7-2-1-6-12(13)19-14(21)9-25-15(22)10-4-3-5-11(8-10)20(23)24/h1-8,16H,9H2,(H,19,21).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 366.28 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 2622444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).