2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone

C13H15NO5 — CID 113442118

IUPAC2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
SMILESCc1cc(OCC(=O)C2CCOC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-9-6-11(2-3-12(9)14(16)17)19-8-13(15)10-4-5-18-7-10/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyIJQXQYVTQNKWRI-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.89
Rot. Bonds5

About 2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone

2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone (PubChem CID 113442118) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
PubChem CID113442118
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
SMILESCc1cc(OCC(=O)C2CCOC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-9-6-11(2-3-12(9)14(16)17)19-8-13(15)10-4-5-18-7-10/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyIJQXQYVTQNKWRI-UHFFFAOYSA-N
XLogP1.89
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.89
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

2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
CID 63904601
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone
CID 104693460
2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 104693422
3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
CID 8978225
6-[2-oxo-2-(oxolan-3-yl)ethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 104693520
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
2-(5-chloro-2-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 104752130
2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone
CID 115595147
2-(4-tert-butyl-2-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 104751850
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 35338499

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone (CID 113442118) is 2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone is Cc1cc(OCC(=O)C2CCOC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone?
The InChIKey is IJQXQYVTQNKWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-9-6-11(2-3-12(9)14(16)17)19-8-13(15)10-4-5-18-7-10/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone?
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone has a molecular weight of 265.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 113442118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).