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

C15H8BrCl2NO5 — CID 1332742

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

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

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate (PubChem CID 1332742) has the molecular formula C15H8BrCl2NO5 and a molecular weight of 433.04 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
PubChem CID1332742
Molecular FormulaC15H8BrCl2NO5
Molecular Weight433.04 g/mol
Exact Mass430.90
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H8BrCl2NO5/c16-10-3-1-9(6-13(10)19(22)23)15(21)24-7-14(20)8-2-4-11(17)12(18)5-8/h1-6H,7H2
InChIKeyDBWVNCDFLGLTEO-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

phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1338643
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
CID 7726125
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725896
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123
[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 18080333

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate (CID 1332742) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate is O=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The InChIKey is DBWVNCDFLGLTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrCl2NO5/c16-10-3-1-9(6-13(10)19(22)23)15(21)24-7-14(20)8-2-4-11(17)12(18)5-8/h1-6H,7H2.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
[2-(3,4-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-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 1332742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).