3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine

C12H16N2O4 — CID 107391611

IUPAC3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine
SMILESCOc1ccc([N+](=O)[O-])cc1OCCC1CNC1
InChIInChI=1S/C12H16N2O4/c1-17-11-3-2-10(14(15)16)6-12(11)18-5-4-9-7-13-8-9/h2-3,6,9,13H,4-5,7-8H2,1H3
InChIKeyXEIUOTFEZUTHPY-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.59
Rot. Bonds6

About 3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine

3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine (PubChem CID 107391611) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine.

Molecular Properties

Compound Name3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine
PubChem CID107391611
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine
SMILESCOc1ccc([N+](=O)[O-])cc1OCCC1CNC1
InChIInChI=1S/C12H16N2O4/c1-17-11-3-2-10(14(15)16)6-12(11)18-5-4-9-7-13-8-9/h2-3,6,9,13H,4-5,7-8H2,1H3
InChIKeyXEIUOTFEZUTHPY-UHFFFAOYSA-N
XLogP1.59
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
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

3-[2-(2-methoxy-5-nitrophenoxy)ethyl]piperidine
CID 62356704
3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
CID 112745306
3-[2-(2-fluoro-4-nitrophenoxy)ethyl]azetidine
CID 107391619
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150
2-(2-azidoethoxy)-1-methoxy-4-nitrobenzene
CID 61397125

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine?
The IUPAC name of 3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine (CID 107391611) is 3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine.
What is the SMILES notation for 3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine?
The canonical SMILES for 3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine is COc1ccc([N+](=O)[O-])cc1OCCC1CNC1.
What is the InChIKey of 3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine?
The InChIKey is XEIUOTFEZUTHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-11-3-2-10(14(15)16)6-12(11)18-5-4-9-7-13-8-9/h2-3,6,9,13H,4-5,7-8H2,1H3.
What are the key properties of 3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine?
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine has a molecular weight of 252.27 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine is sourced from PubChem (CID 107391611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).