2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone

C16H15NO4 — CID 43612405

IUPAC2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
SMILESCc1cccc(OCC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H15NO4/c1-11-5-3-8-16(12(11)2)21-10-15(18)13-6-4-7-14(9-13)17(19)20/h3-9H,10H2,1-2H3
InChIKeyXWARVVXXBIYHOM-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.47
Rot. Bonds5

About 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone

2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone (PubChem CID 43612405) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
PubChem CID43612405
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
SMILESCc1cccc(OCC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H15NO4/c1-11-5-3-8-16(12(11)2)21-10-15(18)13-6-4-7-14(9-13)17(19)20/h3-9H,10H2,1-2H3
InChIKeyXWARVVXXBIYHOM-UHFFFAOYSA-N
XLogP3.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.47
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'}

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Related Compounds

2-(2,3-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 23010565
2-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
CID 23765422
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 17343985
2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
CID 60699162
2-(2,3-dimethylphenoxy)-1-(4-fluorophenyl)ethanone
CID 2179596
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414023
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
2-(2-methylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 5404940
1-(3-bromo-4-methoxyphenyl)-2-(2,3-dimethylphenoxy)ethanone
CID 957478
2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
CID 18184732
2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone
CID 110825014

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone (CID 43612405) is 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone is Cc1cccc(OCC(=O)c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone?
The InChIKey is XWARVVXXBIYHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11-5-3-8-16(12(11)2)21-10-15(18)13-6-4-7-14(9-13)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone?
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone has a molecular weight of 285.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 43612405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).