2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one

C11H18BrNO3 — CID 131095930

IUPAC2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC2(C1)OCCO2
InChIInChI=1S/C11H18BrNO3/c1-8(2)9(12)10(14)13-4-3-11(7-13)15-5-6-16-11/h8-9H,3-7H2,1-2H3
InChIKeyFMLSXMHAXWVVLO-UHFFFAOYSA-N
MW292.17 g/mol
LogP1.38
Rot. Bonds2

About 2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one

2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one (PubChem CID 131095930) has the molecular formula C11H18BrNO3 and a molecular weight of 292.17 g/mol. Its IUPAC name is 2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one
PubChem CID131095930
Molecular FormulaC11H18BrNO3
Molecular Weight292.17 g/mol
Exact Mass291.05
IUPAC Name2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC2(C1)OCCO2
InChIInChI=1S/C11H18BrNO3/c1-8(2)9(12)10(14)13-4-3-11(7-13)15-5-6-16-11/h8-9H,3-7H2,1-2H3
InChIKeyFMLSXMHAXWVVLO-UHFFFAOYSA-N
XLogP1.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-methylbutan-1-one
CID 131218829
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 103355715
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxypropan-1-one
CID 115588850
2-chloro-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 13018232
1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,2,3,3-tetramethylbutan-1-one
CID 131135319
N-propan-2-yl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 47236079
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-phenylpropan-1-one
CID 104920427
cyclopentyl(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 130972053
2-(4-bromophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 46568654
2-amino-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)pentan-1-one
CID 86784353
(3,3-difluorocyclopentyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 131008066
2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 43585221

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one (CID 131095930) is 2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one is CC(C)C(Br)C(=O)N1CCC2(C1)OCCO2.
What is the InChIKey of 2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one?
The InChIKey is FMLSXMHAXWVVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO3/c1-8(2)9(12)10(14)13-4-3-11(7-13)15-5-6-16-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one?
2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one has a molecular weight of 292.17 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one is sourced from PubChem (CID 131095930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).