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

C12H12ClNO5 — CID 104693422

IUPAC2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)C1CCOC1
InChIInChI=1S/C12H12ClNO5/c13-10-5-9(14(16)17)1-2-12(10)19-7-11(15)8-3-4-18-6-8/h1-2,5,8H,3-4,6-7H2
InChIKeyKPKWZOBSOSDHRJ-UHFFFAOYSA-N
MW285.68 g/mol
LogP2.23
Rot. Bonds5

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

2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone (PubChem CID 104693422) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
PubChem CID104693422
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)C1CCOC1
InChIInChI=1S/C12H12ClNO5/c13-10-5-9(14(16)17)1-2-12(10)19-7-11(15)8-3-4-18-6-8/h1-2,5,8H,3-4,6-7H2
InChIKeyKPKWZOBSOSDHRJ-UHFFFAOYSA-N
XLogP2.23
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 52.23
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

1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 104693441
2-(5-chloro-2-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 104752130
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55849111
4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 113442118
2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4780067
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8587870
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
2-(4-tert-butyl-2-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 104751850
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone (CID 104693422) is 2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone is O=C(COc1ccc([N+](=O)[O-])cc1Cl)C1CCOC1.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone?
The InChIKey is KPKWZOBSOSDHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c13-10-5-9(14(16)17)1-2-12(10)19-7-11(15)8-3-4-18-6-8/h1-2,5,8H,3-4,6-7H2.
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone?
2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone has a molecular weight of 285.68 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104693422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).