[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C15H9BrClFN2O5 — CID 2466626

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H9BrClFN2O5/c16-8-1-4-13(12(18)5-8)19-14(21)7-25-15(22)10-6-9(20(23)24)2-3-11(10)17/h1-6H,7H2,(H,19,21)
InChIKeyNCAMOSQANYWFFU-UHFFFAOYSA-N
MW431.60 g/mol
LogP3.95
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2466626) has the molecular formula C15H9BrClFN2O5 and a molecular weight of 431.60 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID2466626
Molecular FormulaC15H9BrClFN2O5
Molecular Weight431.60 g/mol
Exact Mass429.94
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H9BrClFN2O5/c16-8-1-4-13(12(18)5-8)19-14(21)7-25-15(22)10-6-9(20(23)24)2-3-11(10)17/h1-6H,7H2,(H,19,21)
InChIKeyNCAMOSQANYWFFU-UHFFFAOYSA-N
XLogP3.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7762622
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
2-(4-bromo-2-fluorophenoxy)-N-(2-chloro-5-nitrophenyl)acetamide
CID 2523110
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864571
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 27981788
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2432324

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 2466626) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is NCAMOSQANYWFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClFN2O5/c16-8-1-4-13(12(18)5-8)19-14(21)7-25-15(22)10-6-9(20(23)24)2-3-11(10)17/h1-6H,7H2,(H,19,21).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 431.60 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2466626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).