4-[4-(bromomethyl)phenyl]-1,4-oxazepane

C12H16BrNO — CID 107082990

IUPAC4-[4-(bromomethyl)phenyl]-1,4-oxazepane
SMILESBrCc1ccc(N2CCCOCC2)cc1
InChIInChI=1S/C12H16BrNO/c13-10-11-2-4-12(5-3-11)14-6-1-8-15-9-7-14/h2-5H,1,6-10H2
InChIKeyXGJURMYFUOREBL-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.81
Rot. Bonds2

About 4-[4-(bromomethyl)phenyl]-1,4-oxazepane

4-[4-(bromomethyl)phenyl]-1,4-oxazepane (PubChem CID 107082990) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 4-[4-(bromomethyl)phenyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-(bromomethyl)phenyl]-1,4-oxazepane
PubChem CID107082990
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name4-[4-(bromomethyl)phenyl]-1,4-oxazepane
SMILESBrCc1ccc(N2CCCOCC2)cc1
InChIInChI=1S/C12H16BrNO/c13-10-11-2-4-12(5-3-11)14-6-1-8-15-9-7-14/h2-5H,1,6-10H2
InChIKeyXGJURMYFUOREBL-UHFFFAOYSA-N
XLogP2.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)phenyl]-1,4-oxazepane?
The IUPAC name of 4-[4-(bromomethyl)phenyl]-1,4-oxazepane (CID 107082990) is 4-[4-(bromomethyl)phenyl]-1,4-oxazepane.
What is the SMILES notation for 4-[4-(bromomethyl)phenyl]-1,4-oxazepane?
The canonical SMILES for 4-[4-(bromomethyl)phenyl]-1,4-oxazepane is BrCc1ccc(N2CCCOCC2)cc1.
What is the InChIKey of 4-[4-(bromomethyl)phenyl]-1,4-oxazepane?
The InChIKey is XGJURMYFUOREBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c13-10-11-2-4-12(5-3-11)14-6-1-8-15-9-7-14/h2-5H,1,6-10H2.
What are the key properties of 4-[4-(bromomethyl)phenyl]-1,4-oxazepane?
4-[4-(bromomethyl)phenyl]-1,4-oxazepane has a molecular weight of 270.17 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)phenyl]-1,4-oxazepane is sourced from PubChem (CID 107082990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).