[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate

C15H8BrCl2NO5 — CID 1338643

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H8BrCl2NO5/c16-11-4-1-8(5-13(11)19(22)23)15(21)24-7-14(20)10-3-2-9(17)6-12(10)18/h1-6H,7H2
InChIKeyGFUNLAPXLRUASA-UHFFFAOYSA-N
MW433.04 g/mol
LogP4.70
Rot. Bonds5

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate (PubChem CID 1338643) has the molecular formula C15H8BrCl2NO5 and a molecular weight of 433.04 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
PubChem CID1338643
Molecular FormulaC15H8BrCl2NO5
Molecular Weight433.04 g/mol
Exact Mass430.90
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H8BrCl2NO5/c16-11-4-1-8(5-13(11)19(22)23)15(21)24-7-14(20)10-3-2-9(17)6-12(10)18/h1-6H,7H2
InChIKeyGFUNLAPXLRUASA-UHFFFAOYSA-N
XLogP4.70
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.04
LogP ≤ 54.70
H-Bond Donors ≤ 50
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-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23966023
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 18080333
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
CID 7726125
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725896
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1106704
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate (CID 1338643) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate is O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The InChIKey is GFUNLAPXLRUASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrCl2NO5/c16-11-4-1-8(5-13(11)19(22)23)15(21)24-7-14(20)10-3-2-9(17)6-12(10)18/h1-6H,7H2.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate has a molecular weight of 433.04 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 1338643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).