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

C11H14N2O4 — CID 112745306

IUPAC3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
SMILESCOc1ccc([N+](=O)[O-])cc1OCC1CNC1
InChIInChI=1S/C11H14N2O4/c1-16-10-3-2-9(13(14)15)4-11(10)17-7-8-5-12-6-8/h2-4,8,12H,5-7H2,1H3
InChIKeyDNWHDJOLVPKJAA-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.20
Rot. Bonds5

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

3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine (PubChem CID 112745306) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
PubChem CID112745306
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
SMILESCOc1ccc([N+](=O)[O-])cc1OCC1CNC1
InChIInChI=1S/C11H14N2O4/c1-16-10-3-2-9(13(14)15)4-11(10)17-7-8-5-12-6-8/h2-4,8,12H,5-7H2,1H3
InChIKeyDNWHDJOLVPKJAA-UHFFFAOYSA-N
XLogP1.20
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.20
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]azetidine
CID 107391611
methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate
CID 138857363
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]piperidine
CID 62356704
1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine
CID 146317632
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine?
The IUPAC name of 3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine (CID 112745306) is 3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine is COc1ccc([N+](=O)[O-])cc1OCC1CNC1.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine?
The InChIKey is DNWHDJOLVPKJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-16-10-3-2-9(13(14)15)4-11(10)17-7-8-5-12-6-8/h2-4,8,12H,5-7H2,1H3.
What are the key properties of 3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine?
3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine has a molecular weight of 238.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine is sourced from PubChem (CID 112745306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).