3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine

C12H16N2O3 — CID 107391798

IUPAC3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine
SMILESCc1cccc([N+](=O)[O-])c1OCCC1CNC1
InChIInChI=1S/C12H16N2O3/c1-9-3-2-4-11(14(15)16)12(9)17-6-5-10-7-13-8-10/h2-4,10,13H,5-8H2,1H3
InChIKeyZPSGCDIQNJIYPR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.89
Rot. Bonds5

About 3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine

3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine (PubChem CID 107391798) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine.

Molecular Properties

Compound Name3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine
PubChem CID107391798
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine
SMILESCc1cccc([N+](=O)[O-])c1OCCC1CNC1
InChIInChI=1S/C12H16N2O3/c1-9-3-2-4-11(14(15)16)12(9)17-6-5-10-7-13-8-10/h2-4,10,13H,5-8H2,1H3
InChIKeyZPSGCDIQNJIYPR-UHFFFAOYSA-N
XLogP1.89
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
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-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene
CID 104863830
3-[2-(2-methyl-3-nitrophenoxy)ethyl]pyrrolidine
CID 114796519
4-[2-(2-methyl-3-nitrophenoxy)ethyl]piperidine
CID 105061214
2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile
CID 114266217
3-[2-(2,6-dimethoxyphenoxy)ethyl]azetidine
CID 107391518
4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 107391696
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine
CID 107391611
3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine
CID 66290319
3-[2-(2-fluoro-4-nitrophenoxy)ethyl]azetidine
CID 107391619
3-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethyl]piperidine
CID 114416727
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
CID 103372373

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine?
The IUPAC name of 3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine (CID 107391798) is 3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine.
What is the SMILES notation for 3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine?
The canonical SMILES for 3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine is Cc1cccc([N+](=O)[O-])c1OCCC1CNC1.
What is the InChIKey of 3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine?
The InChIKey is ZPSGCDIQNJIYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-3-2-4-11(14(15)16)12(9)17-6-5-10-7-13-8-10/h2-4,10,13H,5-8H2,1H3.
What are the key properties of 3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine?
3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine has a molecular weight of 236.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine is sourced from PubChem (CID 107391798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).