1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone

C9H14INO3 — CID 54422172

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone
SMILESO=C(CI)N1CCC2(CC1)OCCO2
InChIInChI=1S/C9H14INO3/c10-7-8(12)11-3-1-9(2-4-11)13-5-6-14-9/h1-7H2
InChIKeyWBOXGKDVKLAZBS-UHFFFAOYSA-N
MW311.12 g/mol
LogP0.79
Rot. Bonds1

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone (PubChem CID 54422172) has the molecular formula C9H14INO3 and a molecular weight of 311.12 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone
PubChem CID54422172
Molecular FormulaC9H14INO3
Molecular Weight311.12 g/mol
Exact Mass311.00
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone
SMILESO=C(CI)N1CCC2(CC1)OCCO2
InChIInChI=1S/C9H14INO3/c10-7-8(12)11-3-1-9(2-4-11)13-5-6-14-9/h1-7H2
InChIKeyWBOXGKDVKLAZBS-UHFFFAOYSA-N
XLogP0.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-methylsulfanylpropan-1-one
CID 112725542
5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one
CID 107910404
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(dipropylamino)ethanone
CID 78897408
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-methylpropylamino)ethanone
CID 108993208
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
2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-pyrrolidin-1-ylethanone
CID 102852261
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103520062
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-methylpropyl)-3-oxopropanamide
CID 108941596
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2,4,5-trimethylphenyl)ethanone
CID 110769614
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959851

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone (CID 54422172) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone is O=C(CI)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone?
The InChIKey is WBOXGKDVKLAZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14INO3/c10-7-8(12)11-3-1-9(2-4-11)13-5-6-14-9/h1-7H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone has a molecular weight of 311.12 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone is sourced from PubChem (CID 54422172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).