1-benzyl-N-oxidoazetidin-3-imine

C10H11N2O- — CID 39843484

IUPAC1-benzyl-N-oxidoazetidin-3-imine
SMILES[O-]N=C1CN(Cc2ccccc2)C1
InChIInChI=1S/C10H12N2O/c13-11-10-7-12(8-10)6-9-4-2-1-3-5-9/h1-5,13H,6-8H2/p-1
InChIKeyKWLMVBXVQOMLOP-UHFFFAOYSA-M
MW175.21 g/mol
LogP1.44
Rot. Bonds2

About 1-benzyl-N-oxidoazetidin-3-imine

1-benzyl-N-oxidoazetidin-3-imine (PubChem CID 39843484) has the molecular formula C10H11N2O- and a molecular weight of 175.21 g/mol. Its IUPAC name is 1-benzyl-N-oxidoazetidin-3-imine.

Molecular Properties

Compound Name1-benzyl-N-oxidoazetidin-3-imine
PubChem CID39843484
Molecular FormulaC10H11N2O-
Molecular Weight175.21 g/mol
Exact Mass175.09
IUPAC Name1-benzyl-N-oxidoazetidin-3-imine
SMILES[O-]N=C1CN(Cc2ccccc2)C1
InChIInChI=1S/C10H12N2O/c13-11-10-7-12(8-10)6-9-4-2-1-3-5-9/h1-5,13H,6-8H2/p-1
InChIKeyKWLMVBXVQOMLOP-UHFFFAOYSA-M
XLogP1.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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CID 123628818

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-oxidoazetidin-3-imine?
The IUPAC name of 1-benzyl-N-oxidoazetidin-3-imine (CID 39843484) is 1-benzyl-N-oxidoazetidin-3-imine.
What is the SMILES notation for 1-benzyl-N-oxidoazetidin-3-imine?
The canonical SMILES for 1-benzyl-N-oxidoazetidin-3-imine is [O-]N=C1CN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-oxidoazetidin-3-imine?
The InChIKey is KWLMVBXVQOMLOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O/c13-11-10-7-12(8-10)6-9-4-2-1-3-5-9/h1-5,13H,6-8H2/p-1.
What are the key properties of 1-benzyl-N-oxidoazetidin-3-imine?
1-benzyl-N-oxidoazetidin-3-imine has a molecular weight of 175.21 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-oxidoazetidin-3-imine is sourced from PubChem (CID 39843484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).