3-bromo-3-naphthalen-1-yloxetane

C13H11BrO — CID 116876457

IUPAC3-bromo-3-naphthalen-1-yloxetane
SMILESBrC1(c2cccc3ccccc23)COC1
InChIInChI=1S/C13H11BrO/c14-13(8-15-9-13)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2
InChIKeyOHHBJEOCTKUBCV-UHFFFAOYSA-N
MW263.13 g/mol
LogP3.46
Rot. Bonds1

About 3-bromo-3-naphthalen-1-yloxetane

3-bromo-3-naphthalen-1-yloxetane (PubChem CID 116876457) has the molecular formula C13H11BrO and a molecular weight of 263.13 g/mol. Its IUPAC name is 3-bromo-3-naphthalen-1-yloxetane.

Molecular Properties

Compound Name3-bromo-3-naphthalen-1-yloxetane
PubChem CID116876457
Molecular FormulaC13H11BrO
Molecular Weight263.13 g/mol
Exact Mass262.00
IUPAC Name3-bromo-3-naphthalen-1-yloxetane
SMILESBrC1(c2cccc3ccccc23)COC1
InChIInChI=1S/C13H11BrO/c14-13(8-15-9-13)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2
InChIKeyOHHBJEOCTKUBCV-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-3-naphthalen-1-yloxetane with MolForge

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

Launch Full Analysis

Related Compounds

3-naphthalen-1-yloxetan-3-ol
CID 116873048
3-chloro-3-naphthalen-1-yloxetane
CID 116876568
[1-(3-naphthalen-1-yloxetan-3-yl)cyclopropyl]methanamine
CID 116874836
2-methyl-1-(3-naphthalen-1-yloxetan-3-yl)propan-2-amine
CID 116870023
N-[(3-naphthalen-1-yloxetan-3-yl)methyl]propan-2-amine
CID 116870622
1-(1-propan-2-ylcyclohexyl)naphthalene
CID 57087987
9,9-dinaphthalen-1-ylfluorene
CID 140680296
(5R)-5-(bromomethyl)-5-naphthalen-1-yloxolan-2-one
CID 139247618
12-naphthalen-1-ylhexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-2-ol
CID 11166060
spiro[benzo[a]fluorene-11,1'-cyclononane]
CID 143254805
(2,2-dimethyl-1-naphthalen-1-ylcyclopropyl)methanol
CID 116842745
1-naphthalen-1-ylcyclopentane-1-carbaldehyde
CID 86726004

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-naphthalen-1-yloxetane?
The IUPAC name of 3-bromo-3-naphthalen-1-yloxetane (CID 116876457) is 3-bromo-3-naphthalen-1-yloxetane.
What is the SMILES notation for 3-bromo-3-naphthalen-1-yloxetane?
The canonical SMILES for 3-bromo-3-naphthalen-1-yloxetane is BrC1(c2cccc3ccccc23)COC1.
What is the InChIKey of 3-bromo-3-naphthalen-1-yloxetane?
The InChIKey is OHHBJEOCTKUBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO/c14-13(8-15-9-13)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2.
What are the key properties of 3-bromo-3-naphthalen-1-yloxetane?
3-bromo-3-naphthalen-1-yloxetane has a molecular weight of 263.13 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-naphthalen-1-yloxetane is sourced from PubChem (CID 116876457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).