2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C8H13N3O — CID 50944317

IUPAC2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCNCC2)C(=O)N1
InChIInChI=1S/C8H13N3O/c1-6-10-7(12)8(11-6)2-4-9-5-3-8/h9H,2-5H2,1H3,(H,10,11,12)
InChIKeyLIHYKPPYVODWRY-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.34
Rot. Bonds

About 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 50944317) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID50944317
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCNCC2)C(=O)N1
InChIInChI=1S/C8H13N3O/c1-6-10-7(12)8(11-6)2-4-9-5-3-8/h9H,2-5H2,1H3,(H,10,11,12)
InChIKeyLIHYKPPYVODWRY-UHFFFAOYSA-N
XLogP-0.34
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 50944317) is 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC1=NC2(CCNCC2)C(=O)N1.
What is the InChIKey of 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is LIHYKPPYVODWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6-10-7(12)8(11-6)2-4-9-5-3-8/h9H,2-5H2,1H3,(H,10,11,12).
What are the key properties of 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 167.21 g/mol, XLogP of -0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 50944317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).