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

C9H16Cl2N2O2 — CID 46202013

IUPAC3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride
SMILESC[N+]1(C)CCC2(CC1)CN(Cl)C(=O)O2.[Cl-]
InChIInChI=1S/C9H16ClN2O2.ClH/c1-12(2)5-3-9(4-6-12)7-11(10)8(13)14-9;/h3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyILTNTGNZMUDOCH-UHFFFAOYSA-M
MW255.14 g/mol
LogP-1.79
Rot. Bonds

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

3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride (PubChem CID 46202013) has the molecular formula C9H16Cl2N2O2 and a molecular weight of 255.14 g/mol. Its IUPAC name is 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride.

Molecular Properties

Compound Name3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride
PubChem CID46202013
Molecular FormulaC9H16Cl2N2O2
Molecular Weight255.14 g/mol
Exact Mass254.06
IUPAC Name3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride
SMILESC[N+]1(C)CCC2(CC1)CN(Cl)C(=O)O2.[Cl-]
InChIInChI=1S/C9H16ClN2O2.ClH/c1-12(2)5-3-9(4-6-12)7-11(10)8(13)14-9;/h3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyILTNTGNZMUDOCH-UHFFFAOYSA-M
XLogP-1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 5-1.79
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 chloride?
The IUPAC name of 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride (CID 46202013) is 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride.
What is the SMILES notation for 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride?
The canonical SMILES for 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride is C[N+]1(C)CCC2(CC1)CN(Cl)C(=O)O2.[Cl-].
What is the InChIKey of 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride?
The InChIKey is ILTNTGNZMUDOCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16ClN2O2.ClH/c1-12(2)5-3-9(4-6-12)7-11(10)8(13)14-9;/h3-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride?
3-chloro-8,8-dimethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one chloride has a molecular weight of 255.14 g/mol, XLogP of -1.79, 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 chloride is sourced from PubChem (CID 46202013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).