5-bromo-2-(oxetan-3-yloxy)aniline

C9H10BrNO2 — CID 115669715

IUPAC5-bromo-2-(oxetan-3-yloxy)aniline
SMILESNc1cc(Br)ccc1OC1COC1
InChIInChI=1S/C9H10BrNO2/c10-6-1-2-9(8(11)3-6)13-7-4-12-5-7/h1-3,7H,4-5,11H2
InChIKeyNZEVJOUKSVLAFU-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.81
Rot. Bonds2

About 5-bromo-2-(oxetan-3-yloxy)aniline

5-bromo-2-(oxetan-3-yloxy)aniline (PubChem CID 115669715) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 5-bromo-2-(oxetan-3-yloxy)aniline.

Molecular Properties

Compound Name5-bromo-2-(oxetan-3-yloxy)aniline
PubChem CID115669715
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name5-bromo-2-(oxetan-3-yloxy)aniline
SMILESNc1cc(Br)ccc1OC1COC1
InChIInChI=1S/C9H10BrNO2/c10-6-1-2-9(8(11)3-6)13-7-4-12-5-7/h1-3,7H,4-5,11H2
InChIKeyNZEVJOUKSVLAFU-UHFFFAOYSA-N
XLogP1.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(oxetan-3-yloxy)aniline 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 5-bromo-2-(oxetan-3-yloxy)aniline?
The IUPAC name of 5-bromo-2-(oxetan-3-yloxy)aniline (CID 115669715) is 5-bromo-2-(oxetan-3-yloxy)aniline.
What is the SMILES notation for 5-bromo-2-(oxetan-3-yloxy)aniline?
The canonical SMILES for 5-bromo-2-(oxetan-3-yloxy)aniline is Nc1cc(Br)ccc1OC1COC1.
What is the InChIKey of 5-bromo-2-(oxetan-3-yloxy)aniline?
The InChIKey is NZEVJOUKSVLAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c10-6-1-2-9(8(11)3-6)13-7-4-12-5-7/h1-3,7H,4-5,11H2.
What are the key properties of 5-bromo-2-(oxetan-3-yloxy)aniline?
5-bromo-2-(oxetan-3-yloxy)aniline has a molecular weight of 244.09 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxetan-3-yloxy)aniline is sourced from PubChem (CID 115669715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).