[4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate

C9H14BrNO4 — CID 144545664

IUPAC[4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate
SMILESCC(=O)OC1CCOC(=O)NC1C(C)Br
InChIInChI=1S/C9H14BrNO4/c1-5(10)8-7(15-6(2)12)3-4-14-9(13)11-8/h5,7-8H,3-4H2,1-2H3,(H,11,13)
InChIKeyWYKUTQULBOUMHP-UHFFFAOYSA-N
MW280.12 g/mol
LogP1.20
Rot. Bonds2

About [4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate

[4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate (PubChem CID 144545664) has the molecular formula C9H14BrNO4 and a molecular weight of 280.12 g/mol. Its IUPAC name is [4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate.

Molecular Properties

Compound Name[4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate
PubChem CID144545664
Molecular FormulaC9H14BrNO4
Molecular Weight280.12 g/mol
Exact Mass279.01
IUPAC Name[4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate
SMILESCC(=O)OC1CCOC(=O)NC1C(C)Br
InChIInChI=1S/C9H14BrNO4/c1-5(10)8-7(15-6(2)12)3-4-14-9(13)11-8/h5,7-8H,3-4H2,1-2H3,(H,11,13)
InChIKeyWYKUTQULBOUMHP-UHFFFAOYSA-N
XLogP1.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate?
The IUPAC name of [4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate (CID 144545664) is [4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate.
What is the SMILES notation for [4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate?
The canonical SMILES for [4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate is CC(=O)OC1CCOC(=O)NC1C(C)Br.
What is the InChIKey of [4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate?
The InChIKey is WYKUTQULBOUMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO4/c1-5(10)8-7(15-6(2)12)3-4-14-9(13)11-8/h5,7-8H,3-4H2,1-2H3,(H,11,13).
What are the key properties of [4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate?
[4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate has a molecular weight of 280.12 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate is sourced from PubChem (CID 144545664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).