1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone

C15H12BrNO4 — CID 60657012

IUPAC1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2ccccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrNO4/c1-10-6-7-15(13(8-10)17(19)20)21-9-14(18)11-4-2-3-5-12(11)16/h2-8H,9H2,1H3
InChIKeyJIOIDGSEHJXCFG-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.93
Rot. Bonds5

About 1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone

1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone (PubChem CID 60657012) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
PubChem CID60657012
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2ccccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrNO4/c1-10-6-7-15(13(8-10)17(19)20)21-9-14(18)11-4-2-3-5-12(11)16/h2-8H,9H2,1H3
InChIKeyJIOIDGSEHJXCFG-UHFFFAOYSA-N
XLogP3.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.93
H-Bond Donors ≤ 50
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'}

Analyze 1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromophenyl)-2-(2-chloro-4-methylphenoxy)ethanone
CID 62673255
1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 28595390
1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 60626225
1-(2-methoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885320
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide
CID 60541928
N'-[1-(2-hydroxyphenyl)ethenyl]-2-(4-methyl-2-nitrophenoxy)acetohydrazide
CID 5155944
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564515
2-(2-bromophenoxy)-1-(2-bromophenyl)ethanone
CID 60623805
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8563331
1-(2-bromophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625570

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone (CID 60657012) is 1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone is Cc1ccc(OCC(=O)c2ccccc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The InChIKey is JIOIDGSEHJXCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-10-6-7-15(13(8-10)17(19)20)21-9-14(18)11-4-2-3-5-12(11)16/h2-8H,9H2,1H3.
What are the key properties of 1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone?
1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone has a molecular weight of 350.17 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 60657012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).