[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate

C17H14BrNO6 — CID 7694690

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESCc1ccc(C(=O)COC(=O)COc2cccc(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14BrNO6/c1-11-5-6-12(7-15(11)19(22)23)16(20)9-25-17(21)10-24-14-4-2-3-13(18)8-14/h2-8H,9-10H2,1H3
InChIKeyXKHSCTVFEQYSDW-UHFFFAOYSA-N
MW408.20 g/mol
LogP3.47
Rot. Bonds7

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate (PubChem CID 7694690) has the molecular formula C17H14BrNO6 and a molecular weight of 408.20 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
PubChem CID7694690
Molecular FormulaC17H14BrNO6
Molecular Weight408.20 g/mol
Exact Mass407.00
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESCc1ccc(C(=O)COC(=O)COc2cccc(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14BrNO6/c1-11-5-6-12(7-15(11)19(22)23)16(20)9-25-17(21)10-24-14-4-2-3-13(18)8-14/h2-8H,9-10H2,1H3
InChIKeyXKHSCTVFEQYSDW-UHFFFAOYSA-N
XLogP3.47
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140356
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate
CID 7694597
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
CID 7964049
2-(3-bromophenoxy)-N-(4-methyl-3-nitrophenyl)acetamide
CID 23966900
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7970486
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240055
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590041
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
[2-(3-bromophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 23856812
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate (CID 7694690) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate is Cc1ccc(C(=O)COC(=O)COc2cccc(Br)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The InChIKey is XKHSCTVFEQYSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO6/c1-11-5-6-12(7-15(11)19(22)23)16(20)9-25-17(21)10-24-14-4-2-3-13(18)8-14/h2-8H,9-10H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate has a molecular weight of 408.20 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 7694690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).