[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

C15H10BrClN2O5 — CID 2616550

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Br)cc1
InChIInChI=1S/C15H10BrClN2O5/c16-9-1-3-10(4-2-9)18-14(20)8-24-15(21)12-6-5-11(19(22)23)7-13(12)17/h1-7H,8H2,(H,18,20)
InChIKeyUJQMAIDGZVOIOC-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.81
Rot. Bonds5

About [2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2616550) has the molecular formula C15H10BrClN2O5 and a molecular weight of 413.61 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID2616550
Molecular FormulaC15H10BrClN2O5
Molecular Weight413.61 g/mol
Exact Mass411.95
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Br)cc1
InChIInChI=1S/C15H10BrClN2O5/c16-9-1-3-10(4-2-9)18-14(20)8-24-15(21)12-6-5-11(19(22)23)7-13(12)17/h1-7H,8H2,(H,18,20)
InChIKeyUJQMAIDGZVOIOC-UHFFFAOYSA-N
XLogP3.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.81
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-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616422
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570281
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616621
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2684946
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616496

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 2616550) is [2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is UJQMAIDGZVOIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O5/c16-9-1-3-10(4-2-9)18-14(20)8-24-15(21)12-6-5-11(19(22)23)7-13(12)17/h1-7H,8H2,(H,18,20).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 413.61 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2616550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).