[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate

C21H15BrN2O5 — CID 3548272

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate
SMILESO=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15BrN2O5/c22-17-13-16(24(27)28)11-12-18(17)23-20(25)19(14-7-3-1-4-8-14)29-21(26)15-9-5-2-6-10-15/h1-13,19H,(H,23,25)
InChIKeyARYBGRNRKSKUCZ-UHFFFAOYSA-N
MW455.26 g/mol
LogP4.89
Rot. Bonds6

About [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate

[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate (PubChem CID 3548272) has the molecular formula C21H15BrN2O5 and a molecular weight of 455.26 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate
PubChem CID3548272
Molecular FormulaC21H15BrN2O5
Molecular Weight455.26 g/mol
Exact Mass454.02
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate
SMILESO=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15BrN2O5/c22-17-13-16(24(27)28)11-12-18(17)23-20(25)19(14-7-3-1-4-8-14)29-21(26)15-9-5-2-6-10-15/h1-13,19H,(H,23,25)
InChIKeyARYBGRNRKSKUCZ-UHFFFAOYSA-N
XLogP4.89
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate (CID 3548272) is [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate is O=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate?
The InChIKey is ARYBGRNRKSKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O5/c22-17-13-16(24(27)28)11-12-18(17)23-20(25)19(14-7-3-1-4-8-14)29-21(26)15-9-5-2-6-10-15/h1-13,19H,(H,23,25).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate?
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate has a molecular weight of 455.26 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate is sourced from PubChem (CID 3548272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).