3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

C9H16ClN2O2+ — CID 46202014

IUPAC3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESC[N+]1(C)CCC2(CC1)CN(Cl)C(=O)O2
InChIInChI=1S/C9H16ClN2O2/c1-12(2)5-3-9(4-6-12)7-11(10)8(13)14-9/h3-7H2,1-2H3/q+1
InChIKeyULJXOHIQVWFQJJ-UHFFFAOYSA-N
MW219.69 g/mol
LogP1.20
Rot. Bonds

About 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (PubChem CID 46202014) has the molecular formula C9H16ClN2O2+ and a molecular weight of 219.69 g/mol. Its IUPAC name is 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
PubChem CID46202014
Molecular FormulaC9H16ClN2O2+
Molecular Weight219.69 g/mol
Exact Mass219.09
IUPAC Name3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESC[N+]1(C)CCC2(CC1)CN(Cl)C(=O)O2
InChIInChI=1S/C9H16ClN2O2/c1-12(2)5-3-9(4-6-12)7-11(10)8(13)14-9/h3-7H2,1-2H3/q+1
InChIKeyULJXOHIQVWFQJJ-UHFFFAOYSA-N
XLogP1.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The IUPAC name of 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (CID 46202014) is 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The canonical SMILES for 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is C[N+]1(C)CCC2(CC1)CN(Cl)C(=O)O2.
What is the InChIKey of 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The InChIKey is ULJXOHIQVWFQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN2O2/c1-12(2)5-3-9(4-6-12)7-11(10)8(13)14-9/h3-7H2,1-2H3/q+1.
What are the key properties of 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one has a molecular weight of 219.69 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is sourced from PubChem (CID 46202014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).