(4-bromophenyl) azetidine-1-carboperoxoate

C10H10BrNO3 — CID 168984671

IUPAC(4-bromophenyl) azetidine-1-carboperoxoate
SMILESO=C(OOc1ccc(Br)cc1)N1CCC1
InChIInChI=1S/C10H10BrNO3/c11-8-2-4-9(5-3-8)14-15-10(13)12-6-1-7-12/h2-5H,1,6-7H2
InChIKeySPELNSXSXIYVER-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.59
Rot. Bonds2

About (4-bromophenyl) azetidine-1-carboperoxoate

(4-bromophenyl) azetidine-1-carboperoxoate (PubChem CID 168984671) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is (4-bromophenyl) azetidine-1-carboperoxoate.

Molecular Properties

Compound Name(4-bromophenyl) azetidine-1-carboperoxoate
PubChem CID168984671
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name(4-bromophenyl) azetidine-1-carboperoxoate
SMILESO=C(OOc1ccc(Br)cc1)N1CCC1
InChIInChI=1S/C10H10BrNO3/c11-8-2-4-9(5-3-8)14-15-10(13)12-6-1-7-12/h2-5H,1,6-7H2
InChIKeySPELNSXSXIYVER-UHFFFAOYSA-N
XLogP2.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) azetidine-1-carboperoxoate?
The IUPAC name of (4-bromophenyl) azetidine-1-carboperoxoate (CID 168984671) is (4-bromophenyl) azetidine-1-carboperoxoate.
What is the SMILES notation for (4-bromophenyl) azetidine-1-carboperoxoate?
The canonical SMILES for (4-bromophenyl) azetidine-1-carboperoxoate is O=C(OOc1ccc(Br)cc1)N1CCC1.
What is the InChIKey of (4-bromophenyl) azetidine-1-carboperoxoate?
The InChIKey is SPELNSXSXIYVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c11-8-2-4-9(5-3-8)14-15-10(13)12-6-1-7-12/h2-5H,1,6-7H2.
What are the key properties of (4-bromophenyl) azetidine-1-carboperoxoate?
(4-bromophenyl) azetidine-1-carboperoxoate has a molecular weight of 272.10 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) azetidine-1-carboperoxoate is sourced from PubChem (CID 168984671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).