(5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one

C9H15BrN2O2 — CID 142113423

IUPAC(5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one
SMILESO=C1ONC2CCCC[C@H](CCBr)N12
InChIInChI=1S/C9H15BrN2O2/c10-6-5-7-3-1-2-4-8-11-14-9(13)12(7)8/h7-8,11H,1-6H2/t7-,8?/m1/s1
InChIKeyHYDRUOKUBNCBHU-GVHYBUMESA-N
MW263.13 g/mol
LogP2.00
Rot. Bonds2

About (5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one

(5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one (PubChem CID 142113423) has the molecular formula C9H15BrN2O2 and a molecular weight of 263.13 g/mol. Its IUPAC name is (5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name(5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one
PubChem CID142113423
Molecular FormulaC9H15BrN2O2
Molecular Weight263.13 g/mol
Exact Mass262.03
IUPAC Name(5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one
SMILESO=C1ONC2CCCC[C@H](CCBr)N12
InChIInChI=1S/C9H15BrN2O2/c10-6-5-7-3-1-2-4-8-11-14-9(13)12(7)8/h7-8,11H,1-6H2/t7-,8?/m1/s1
InChIKeyHYDRUOKUBNCBHU-GVHYBUMESA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one with MolForge

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Related Compounds

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CID 102922727

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one?
The IUPAC name of (5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one (CID 142113423) is (5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one.
What is the SMILES notation for (5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one?
The canonical SMILES for (5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one is O=C1ONC2CCCC[C@H](CCBr)N12.
What is the InChIKey of (5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one?
The InChIKey is HYDRUOKUBNCBHU-GVHYBUMESA-N. The full InChI is InChI=1S/C9H15BrN2O2/c10-6-5-7-3-1-2-4-8-11-14-9(13)12(7)8/h7-8,11H,1-6H2/t7-,8?/m1/s1.
What are the key properties of (5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one?
(5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one has a molecular weight of 263.13 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-bromoethyl)-5,6,7,8,9,9a-hexahydro-1H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 142113423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).