2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one

C12H20N3O2+ — CID 25178529

IUPAC2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(C2CCCCC2)=N[N+]12CCOCC2
InChIInChI=1S/C12H19N3O2/c16-12-13-11(10-4-2-1-3-5-10)14-15(12)6-8-17-9-7-15/h10H,1-9H2/p+1
InChIKeyKFYVMKRQKMGWRQ-UHFFFAOYSA-O
MW238.31 g/mol
LogP1.45
Rot. Bonds1

About 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one

2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one (PubChem CID 25178529) has the molecular formula C12H20N3O2+ and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one
PubChem CID25178529
Molecular FormulaC12H20N3O2+
Molecular Weight238.31 g/mol
Exact Mass238.16
IUPAC Name2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(C2CCCCC2)=N[N+]12CCOCC2
InChIInChI=1S/C12H19N3O2/c16-12-13-11(10-4-2-1-3-5-10)14-15(12)6-8-17-9-7-15/h10H,1-9H2/p+1
InChIKeyKFYVMKRQKMGWRQ-UHFFFAOYSA-O
XLogP1.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 95218629
CID 95218629
CID 95218630
CID 95218630
CID 121115301
CID 121115301
CID 121115333
CID 121115333
CID 137226152
CID 137226152

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one (CID 25178529) is 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one is O=C1NC(C2CCCCC2)=N[N+]12CCOCC2.
What is the InChIKey of 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one?
The InChIKey is KFYVMKRQKMGWRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N3O2/c16-12-13-11(10-4-2-1-3-5-10)14-15(12)6-8-17-9-7-15/h10H,1-9H2/p+1.
What are the key properties of 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one?
2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one has a molecular weight of 238.31 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-oxa-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 25178529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).