2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one

C13H15NO4 — CID 79564898

IUPAC2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one
SMILESO=C1CCCC1CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO4/c15-13-3-1-2-10(13)8-9-18-12-6-4-11(5-7-12)14(16)17/h4-7,10H,1-3,8-9H2
InChIKeyOBDULSUXLRPCAG-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.73
Rot. Bonds5

About 2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one

2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one (PubChem CID 79564898) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one
PubChem CID79564898
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one
SMILESO=C1CCCC1CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO4/c15-13-3-1-2-10(13)8-9-18-12-6-4-11(5-7-12)14(16)17/h4-7,10H,1-3,8-9H2
InChIKeyOBDULSUXLRPCAG-UHFFFAOYSA-N
XLogP2.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.73
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

1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
2-[2-[4-(2-hydroxyethyl)phenoxy]ethyl]cyclopentan-1-one
CID 107709266
2-[2-(4-propanoylphenoxy)ethyl]cyclopentan-1-one
CID 79566016
(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
CID 86321527
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]cyclopentan-1-one
CID 79565192
2-[2-(4-chloro-3-fluorophenoxy)ethyl]cyclopentan-1-one
CID 82707034
3-nitro-4-[2-(2-oxocyclopentyl)ethoxy]benzamide
CID 79577781
(4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one
CID 58868521
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one?
The IUPAC name of 2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one (CID 79564898) is 2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one.
What is the SMILES notation for 2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one?
The canonical SMILES for 2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one is O=C1CCCC1CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one?
The InChIKey is OBDULSUXLRPCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13-3-1-2-10(13)8-9-18-12-6-4-11(5-7-12)14(16)17/h4-7,10H,1-3,8-9H2.
What are the key properties of 2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one?
2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one has a molecular weight of 249.27 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one is sourced from PubChem (CID 79564898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).