2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid

C13H13N3O5 — CID 102658032

IUPAC2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C13H13N3O5/c1-13(21-6-12(17)18)7-15(8-13)10-2-3-11(16(19)20)9(4-10)5-14/h2-4H,6-8H2,1H3,(H,17,18)
InChIKeyODGXSJMHTOWYPO-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.15
Rot. Bonds5

About 2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658032) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658032
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C13H13N3O5/c1-13(21-6-12(17)18)7-15(8-13)10-2-3-11(16(19)20)9(4-10)5-14/h2-4H,6-8H2,1H3,(H,17,18)
InChIKeyODGXSJMHTOWYPO-UHFFFAOYSA-N
XLogP1.15
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid
CID 102658018
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile
CID 115500624
2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658097
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343
2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 115499945
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658065
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid
CID 102657954
2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657893

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658032) is 2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C1.
What is the InChIKey of 2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is ODGXSJMHTOWYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-13(21-6-12(17)18)7-15(8-13)10-2-3-11(16(19)20)9(4-10)5-14/h2-4H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 291.26 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).