1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one

C13H19N3O — CID 142042699

IUPAC1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(C2=CCCC=C2)C12CCNCC2
InChIInChI=1S/C13H19N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h2,4-5,14H,1,3,6-10H2,(H,15,17)
InChIKeyYVWCINVMMAIKLH-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.73
Rot. Bonds1

About 1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one

1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 142042699) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID142042699
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(C2=CCCC=C2)C12CCNCC2
InChIInChI=1S/C13H19N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h2,4-5,14H,1,3,6-10H2,(H,15,17)
InChIKeyYVWCINVMMAIKLH-UHFFFAOYSA-N
XLogP0.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one (CID 142042699) is 1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(C2=CCCC=C2)C12CCNCC2.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is YVWCINVMMAIKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h2,4-5,14H,1,3,6-10H2,(H,15,17).
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one?
1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 233.31 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 142042699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).