2-bromo-1-(1,4-oxazepan-4-yl)ethanone

C7H12BrNO2 — CID 63679551

IUPAC2-bromo-1-(1,4-oxazepan-4-yl)ethanone
SMILESO=C(CBr)N1CCCOCC1
InChIInChI=1S/C7H12BrNO2/c8-6-7(10)9-2-1-4-11-5-3-9/h1-6H2
InChIKeyKPPVPLBBVDZKLP-UHFFFAOYSA-N
MW222.08 g/mol
LogP0.63
Rot. Bonds1

About 2-bromo-1-(1,4-oxazepan-4-yl)ethanone

2-bromo-1-(1,4-oxazepan-4-yl)ethanone (PubChem CID 63679551) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 2-bromo-1-(1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1,4-oxazepan-4-yl)ethanone
PubChem CID63679551
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Name2-bromo-1-(1,4-oxazepan-4-yl)ethanone
SMILESO=C(CBr)N1CCCOCC1
InChIInChI=1S/C7H12BrNO2/c8-6-7(10)9-2-1-4-11-5-3-9/h1-6H2
InChIKeyKPPVPLBBVDZKLP-UHFFFAOYSA-N
XLogP0.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
CID 58395315
2-bromo-2,2-dideuterio-1-morpholin-4-ylethanone
CID 119030514
7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one
CID 62973457
2-chloro-1-morpholin-4-ylethanone;2-chloro-1-piperidin-1-ylethanone
CID 21435705
5-hydroxy-1-morpholin-4-ylpentan-1-one
CID 54520383
3-(cyclopropylamino)-1-(1,4-oxazepan-4-yl)propan-1-one
CID 62972370
2-(cyclopropylmethylamino)-1-(1,4-oxazepan-4-yl)ethanone;hydrochloride
CID 119734607
ethane;(2-morpholin-4-yl-2-oxoethyl)azanide;yttrium
CID 153399009
ethane;1-morpholin-4-ylhexan-1-one
CID 143214280
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
6-amino-4,4-dimethyl-1-(1,4-oxazepan-4-yl)hexan-1-one
CID 65291131
(2-morpholin-4-yl-2-oxoethyl)azanide;yttrium
CID 176949022

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(1,4-oxazepan-4-yl)ethanone (CID 63679551) is 2-bromo-1-(1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(1,4-oxazepan-4-yl)ethanone is O=C(CBr)N1CCCOCC1.
What is the InChIKey of 2-bromo-1-(1,4-oxazepan-4-yl)ethanone?
The InChIKey is KPPVPLBBVDZKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2/c8-6-7(10)9-2-1-4-11-5-3-9/h1-6H2.
What are the key properties of 2-bromo-1-(1,4-oxazepan-4-yl)ethanone?
2-bromo-1-(1,4-oxazepan-4-yl)ethanone has a molecular weight of 222.08 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 63679551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).