(3-bromo-5-iodophenyl) piperidine-1-carboperoxoate

C12H13BrINO3 — CID 176680595

IUPAC(3-bromo-5-iodophenyl) piperidine-1-carboperoxoate
SMILESO=C(OOc1cc(Br)cc(I)c1)N1CCCCC1
InChIInChI=1S/C12H13BrINO3/c13-9-6-10(14)8-11(7-9)17-18-12(16)15-4-2-1-3-5-15/h6-8H,1-5H2
InChIKeyVCJPNUYUAYJMJR-UHFFFAOYSA-N
MW426.05 g/mol
LogP3.97
Rot. Bonds2

About (3-bromo-5-iodophenyl) piperidine-1-carboperoxoate

(3-bromo-5-iodophenyl) piperidine-1-carboperoxoate (PubChem CID 176680595) has the molecular formula C12H13BrINO3 and a molecular weight of 426.05 g/mol. Its IUPAC name is (3-bromo-5-iodophenyl) piperidine-1-carboperoxoate.

Molecular Properties

Compound Name(3-bromo-5-iodophenyl) piperidine-1-carboperoxoate
PubChem CID176680595
Molecular FormulaC12H13BrINO3
Molecular Weight426.05 g/mol
Exact Mass424.91
IUPAC Name(3-bromo-5-iodophenyl) piperidine-1-carboperoxoate
SMILESO=C(OOc1cc(Br)cc(I)c1)N1CCCCC1
InChIInChI=1S/C12H13BrINO3/c13-9-6-10(14)8-11(7-9)17-18-12(16)15-4-2-1-3-5-15/h6-8H,1-5H2
InChIKeyVCJPNUYUAYJMJR-UHFFFAOYSA-N
XLogP3.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.05
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3-bromo-5-iodophenyl) piperidine-1-carboperoxoate 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

(4-bromophenyl) azetidine-1-carboperoxoate
CID 168984671
(3-aminophenyl) pyrrolidine-1-carboperoxoate
CID 142786156
2-(3-bromo-5-iodophenoxy)-N-cyclobutylacetamide
CID 175686803
2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 175686837
(2-bromo-5-iodophenyl)-piperidin-1-ylmethanone
CID 103988956
(6-bromonaphthalen-2-yl) pyrrolidine-1-carboxylate
CID 971360
2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide
CID 175686810
2-(3-bromo-5-iodophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 175686805
(3-bromo-5-iodophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646516
3,5-dibromo-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 103908567
piperidine-1-carboperoxoic acid
CID 18434275
5-iodo-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45306729

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-iodophenyl) piperidine-1-carboperoxoate?
The IUPAC name of (3-bromo-5-iodophenyl) piperidine-1-carboperoxoate (CID 176680595) is (3-bromo-5-iodophenyl) piperidine-1-carboperoxoate.
What is the SMILES notation for (3-bromo-5-iodophenyl) piperidine-1-carboperoxoate?
The canonical SMILES for (3-bromo-5-iodophenyl) piperidine-1-carboperoxoate is O=C(OOc1cc(Br)cc(I)c1)N1CCCCC1.
What is the InChIKey of (3-bromo-5-iodophenyl) piperidine-1-carboperoxoate?
The InChIKey is VCJPNUYUAYJMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrINO3/c13-9-6-10(14)8-11(7-9)17-18-12(16)15-4-2-1-3-5-15/h6-8H,1-5H2.
What are the key properties of (3-bromo-5-iodophenyl) piperidine-1-carboperoxoate?
(3-bromo-5-iodophenyl) piperidine-1-carboperoxoate has a molecular weight of 426.05 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-iodophenyl) piperidine-1-carboperoxoate is sourced from PubChem (CID 176680595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).