[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate

C16H12BrFN2O6 — CID 23790997

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H12BrFN2O6/c17-11-7-10(20(23)24)5-6-13(11)19-15(21)8-26-16(22)9-25-14-4-2-1-3-12(14)18/h1-7H,8-9H2,(H,19,21)
InChIKeyFFRXYJIRDCKPTE-UHFFFAOYSA-N
MW427.18 g/mol
LogP3.06
Rot. Bonds7

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate (PubChem CID 23790997) has the molecular formula C16H12BrFN2O6 and a molecular weight of 427.18 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
PubChem CID23790997
Molecular FormulaC16H12BrFN2O6
Molecular Weight427.18 g/mol
Exact Mass425.99
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H12BrFN2O6/c17-11-7-10(20(23)24)5-6-13(11)19-15(21)8-26-16(22)9-25-14-4-2-1-3-12(14)18/h1-7H,8-9H2,(H,19,21)
InChIKeyFFRXYJIRDCKPTE-UHFFFAOYSA-N
XLogP3.06
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.18
LogP ≤ 53.06
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-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
[2-(2-bromoanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842438
N-(2-cyano-4-nitrophenyl)-2-(2-fluorophenoxy)acetamide
CID 7434030
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4139520
N-(2-bromo-4-methylphenyl)-2-(2-fluoro-4-nitrophenoxy)acetamide
CID 55733652
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842173
[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770703
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2601605
N-(2-bromo-4-nitrophenyl)-2-(2-formyl-4-nitrophenoxy)acetamide
CID 34743716
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626465

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate (CID 23790997) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate is O=C(COC(=O)COc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The InChIKey is FFRXYJIRDCKPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O6/c17-11-7-10(20(23)24)5-6-13(11)19-15(21)8-26-16(22)9-25-14-4-2-1-3-12(14)18/h1-7H,8-9H2,(H,19,21).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate has a molecular weight of 427.18 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate is sourced from PubChem (CID 23790997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).