2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane

C15H19Cl2NO — CID 114279408

IUPAC2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane
SMILESClCc1c(Cl)cccc1N1CCC2(CCOCC2)C1
InChIInChI=1S/C15H19Cl2NO/c16-10-12-13(17)2-1-3-14(12)18-7-4-15(11-18)5-8-19-9-6-15/h1-3H,4-11H2
InChIKeyOCTSVNZSQDZPNG-UHFFFAOYSA-N
MW300.23 g/mol
LogP4.09
Rot. Bonds2

About 2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane

2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane (PubChem CID 114279408) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is 2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane
PubChem CID114279408
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane
SMILESClCc1c(Cl)cccc1N1CCC2(CCOCC2)C1
InChIInChI=1S/C15H19Cl2NO/c16-10-12-13(17)2-1-3-14(12)18-7-4-15(11-18)5-8-19-9-6-15/h1-3H,4-11H2
InChIKeyOCTSVNZSQDZPNG-UHFFFAOYSA-N
XLogP4.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane?
The IUPAC name of 2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane (CID 114279408) is 2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for 2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for 2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane is ClCc1c(Cl)cccc1N1CCC2(CCOCC2)C1.
What is the InChIKey of 2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane?
The InChIKey is OCTSVNZSQDZPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c16-10-12-13(17)2-1-3-14(12)18-7-4-15(11-18)5-8-19-9-6-15/h1-3H,4-11H2.
What are the key properties of 2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane?
2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane has a molecular weight of 300.23 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(chloromethyl)phenyl]-8-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 114279408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).