[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate

C15H10BrClN2O5 — CID 18080333

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H10BrClN2O5/c16-12-6-1-9(7-13(12)19(22)23)15(21)24-8-14(20)18-11-4-2-10(17)3-5-11/h1-7H,8H2,(H,18,20)
InChIKeyNCUOPEGRFRXFQZ-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.81
Rot. Bonds5

About [2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate

[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate (PubChem CID 18080333) has the molecular formula C15H10BrClN2O5 and a molecular weight of 413.61 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
PubChem CID18080333
Molecular FormulaC15H10BrClN2O5
Molecular Weight413.61 g/mol
Exact Mass411.95
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H10BrClN2O5/c16-12-6-1-9(7-13(12)19(22)23)15(21)24-8-14(20)18-11-4-2-10(17)3-5-11/h1-7H,8H2,(H,18,20)
InChIKeyNCUOPEGRFRXFQZ-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-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1338643
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725919
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7833585
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620458
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate (CID 18080333) is [2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate is O=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The InChIKey is NCUOPEGRFRXFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O5/c16-12-6-1-9(7-13(12)19(22)23)15(21)24-8-14(20)18-11-4-2-10(17)3-5-11/h1-7H,8H2,(H,18,20).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-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-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 18080333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).