3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane

C8H14ClNO2 — CID 82778141

IUPAC3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESClCC1COC2(CCNCC2)O1
InChIInChI=1S/C8H14ClNO2/c9-5-7-6-11-8(12-7)1-3-10-4-2-8/h7,10H,1-6H2
InChIKeyGXFNTNHQURCDEF-UHFFFAOYSA-N
MW191.66 g/mol
LogP0.72
Rot. Bonds1

About 3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane

3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 82778141) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID82778141
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESClCC1COC2(CCNCC2)O1
InChIInChI=1S/C8H14ClNO2/c9-5-7-6-11-8(12-7)1-3-10-4-2-8/h7,10H,1-6H2
InChIKeyGXFNTNHQURCDEF-UHFFFAOYSA-N
XLogP0.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 82778141) is 3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane is ClCC1COC2(CCNCC2)O1.
What is the InChIKey of 3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is GXFNTNHQURCDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2/c9-5-7-6-11-8(12-7)1-3-10-4-2-8/h7,10H,1-6H2.
What are the key properties of 3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane?
3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 191.66 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 82778141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).