2-(4-bromophenyl)-1,4-oxazepane

C11H14BrNO — CID 43498451

IUPAC2-(4-bromophenyl)-1,4-oxazepane
SMILESBrc1ccc(C2CNCCCO2)cc1
InChIInChI=1S/C11H14BrNO/c12-10-4-2-9(3-5-10)11-8-13-6-1-7-14-11/h2-5,11,13H,1,6-8H2
InChIKeyLPDKMJGLOBAONI-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.50
Rot. Bonds1

About 2-(4-bromophenyl)-1,4-oxazepane

2-(4-bromophenyl)-1,4-oxazepane (PubChem CID 43498451) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,4-oxazepane.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,4-oxazepane
PubChem CID43498451
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name2-(4-bromophenyl)-1,4-oxazepane
SMILESBrc1ccc(C2CNCCCO2)cc1
InChIInChI=1S/C11H14BrNO/c12-10-4-2-9(3-5-10)11-8-13-6-1-7-14-11/h2-5,11,13H,1,6-8H2
InChIKeyLPDKMJGLOBAONI-UHFFFAOYSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,4-oxazepane?
The IUPAC name of 2-(4-bromophenyl)-1,4-oxazepane (CID 43498451) is 2-(4-bromophenyl)-1,4-oxazepane.
What is the SMILES notation for 2-(4-bromophenyl)-1,4-oxazepane?
The canonical SMILES for 2-(4-bromophenyl)-1,4-oxazepane is Brc1ccc(C2CNCCCO2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1,4-oxazepane?
The InChIKey is LPDKMJGLOBAONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c12-10-4-2-9(3-5-10)11-8-13-6-1-7-14-11/h2-5,11,13H,1,6-8H2.
What are the key properties of 2-(4-bromophenyl)-1,4-oxazepane?
2-(4-bromophenyl)-1,4-oxazepane has a molecular weight of 256.14 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,4-oxazepane is sourced from PubChem (CID 43498451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).