N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide

C17H17BrN2O4 — CID 2791139

IUPACN-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1C
InChIInChI=1S/C17H17BrN2O4/c1-10-4-5-11(2)17(12(10)3)24-9-16(21)19-15-7-6-13(20(22)23)8-14(15)18/h4-8H,9H2,1-3H3,(H,19,21)
InChIKeyOMEHDPMHIICHNW-UHFFFAOYSA-N
MW393.24 g/mol
LogP4.30
Rot. Bonds5

About N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide

N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 2791139) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID2791139
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1C
InChIInChI=1S/C17H17BrN2O4/c1-10-4-5-11(2)17(12(10)3)24-9-16(21)19-15-7-6-13(20(22)23)8-14(15)18/h4-8H,9H2,1-3H3,(H,19,21)
InChIKeyOMEHDPMHIICHNW-UHFFFAOYSA-N
XLogP4.30
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2-bromo-4-nitrophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 19173082
N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791138
2-(2,4-dibromo-6-methylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 4503873
2-(2-bromo-4,6-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 17095298
2-(2-bromo-4,6-dichlorophenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 17095292
N-(2-bromo-4-nitrophenyl)-2-(2-formyl-4-nitrophenoxy)acetamide
CID 34743716
N-(2-bromo-4-methylphenyl)-2-(2-fluoro-4-nitrophenoxy)acetamide
CID 55733652
N-(2-bromo-4-nitrophenyl)-2-(2-bromo-4-propylphenoxy)acetamide
CID 19202464
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102655824
N-(2-bromo-4-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 53268222

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide (CID 2791139) is N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1C.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is OMEHDPMHIICHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-10-4-5-11(2)17(12(10)3)24-9-16(21)19-15-7-6-13(20(22)23)8-14(15)18/h4-8H,9H2,1-3H3,(H,19,21).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide?
N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 393.24 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 2791139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).