5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one

C12H20BrNO3 — CID 107910404

IUPAC5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one
SMILESO=C(CCCCBr)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H20BrNO3/c13-6-2-1-3-11(15)14-7-4-12(5-8-14)16-9-10-17-12/h1-10H2
InChIKeyMAMORZVUTGZELO-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.92
Rot. Bonds4

About 5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one

5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one (PubChem CID 107910404) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is 5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one
PubChem CID107910404
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Name5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one
SMILESO=C(CCCCBr)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H20BrNO3/c13-6-2-1-3-11(15)14-7-4-12(5-8-14)16-9-10-17-12/h1-10H2
InChIKeyMAMORZVUTGZELO-UHFFFAOYSA-N
XLogP1.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)octan-1-one
CID 122136542
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one
CID 112725542
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone
CID 54422172
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941979
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(propan-2-ylamino)propan-1-one
CID 109011707
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methyldiazirin-3-yl)propan-1-one
CID 172882467
3-(cyclopentylamino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109013639
3-cyclohexyl-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 90510415
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(dipropylamino)ethanone
CID 78897408
2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]isoindole-1,3-dione
CID 5083053
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)heptan-1-one
CID 115775416
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-methylpropylamino)ethanone
CID 108993208

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one?
The IUPAC name of 5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one (CID 107910404) is 5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one is O=C(CCCCBr)N1CCC2(CC1)OCCO2.
What is the InChIKey of 5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one?
The InChIKey is MAMORZVUTGZELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c13-6-2-1-3-11(15)14-7-4-12(5-8-14)16-9-10-17-12/h1-10H2.
What are the key properties of 5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one?
5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one has a molecular weight of 306.20 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one is sourced from PubChem (CID 107910404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).