[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate

C15H9Br2FN2O6 — CID 23761427

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)cc(Br)c1O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9Br2FN2O6/c16-7-3-9(14(22)10(17)4-7)15(23)26-6-13(21)19-8-1-2-11(18)12(5-8)20(24)25/h1-5,22H,6H2,(H,19,21)
InChIKeyWXIBJQPSWDUXHW-UHFFFAOYSA-N
MW492.05 g/mol
LogP3.76
Rot. Bonds5

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate (PubChem CID 23761427) has the molecular formula C15H9Br2FN2O6 and a molecular weight of 492.05 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
PubChem CID23761427
Molecular FormulaC15H9Br2FN2O6
Molecular Weight492.05 g/mol
Exact Mass489.88
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)cc(Br)c1O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9Br2FN2O6/c16-7-3-9(14(22)10(17)4-7)15(23)26-6-13(21)19-8-1-2-11(18)12(5-8)20(24)25/h1-5,22H,6H2,(H,19,21)
InChIKeyWXIBJQPSWDUXHW-UHFFFAOYSA-N
XLogP3.76
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.05
LogP ≤ 53.76
H-Bond Donors ≤ 52
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-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751339
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23793743
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2715742
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2444874
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342714
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505184
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate (CID 23761427) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate is O=C(COC(=O)c1cc(Br)cc(Br)c1O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
The InChIKey is WXIBJQPSWDUXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2FN2O6/c16-7-3-9(14(22)10(17)4-7)15(23)26-6-13(21)19-8-1-2-11(18)12(5-8)20(24)25/h1-5,22H,6H2,(H,19,21).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate has a molecular weight of 492.05 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate is sourced from PubChem (CID 23761427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).