1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one

C17H15BrN2O — CID 13317080

IUPAC1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one
SMILESCC1(Br)CN(N=C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C17H15BrN2O/c1-17(18)12-20(16(17)21)19-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKeyFZJRIEJBQVSAED-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.43
Rot. Bonds3

About 1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one

1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one (PubChem CID 13317080) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one.

Molecular Properties

Compound Name1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one
PubChem CID13317080
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one
SMILESCC1(Br)CN(N=C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C17H15BrN2O/c1-17(18)12-20(16(17)21)19-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKeyFZJRIEJBQVSAED-UHFFFAOYSA-N
XLogP3.43
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one?
The IUPAC name of 1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one (CID 13317080) is 1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one.
What is the SMILES notation for 1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one?
The canonical SMILES for 1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one is CC1(Br)CN(N=C(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of 1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one?
The InChIKey is FZJRIEJBQVSAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-17(18)12-20(16(17)21)19-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3.
What are the key properties of 1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one?
1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one has a molecular weight of 343.22 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylideneamino)-3-bromo-3-methylazetidin-2-one is sourced from PubChem (CID 13317080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).