2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one

C8H14IN3O — CID 170035585

IUPAC2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one
SMILESCN1CCNC2(CCN(I)C2=O)C1
InChIInChI=1S/C8H14IN3O/c1-11-5-3-10-8(6-11)2-4-12(9)7(8)13/h10H,2-6H2,1H3
InChIKeyLIHWDAYRQRQNJR-UHFFFAOYSA-N
MW295.12 g/mol
LogP-0.16
Rot. Bonds

About 2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one

2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one (PubChem CID 170035585) has the molecular formula C8H14IN3O and a molecular weight of 295.12 g/mol. Its IUPAC name is 2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one
PubChem CID170035585
Molecular FormulaC8H14IN3O
Molecular Weight295.12 g/mol
Exact Mass295.02
IUPAC Name2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one
SMILESCN1CCNC2(CCN(I)C2=O)C1
InChIInChI=1S/C8H14IN3O/c1-11-5-3-10-8(6-11)2-4-12(9)7(8)13/h10H,2-6H2,1H3
InChIKeyLIHWDAYRQRQNJR-UHFFFAOYSA-N
XLogP-0.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one?
The IUPAC name of 2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one (CID 170035585) is 2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one is CN1CCNC2(CCN(I)C2=O)C1.
What is the InChIKey of 2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one?
The InChIKey is LIHWDAYRQRQNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14IN3O/c1-11-5-3-10-8(6-11)2-4-12(9)7(8)13/h10H,2-6H2,1H3.
What are the key properties of 2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one?
2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one has a molecular weight of 295.12 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-9-methyl-2,6,9-triazaspiro[4.5]decan-1-one is sourced from PubChem (CID 170035585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).