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

C9H14IN3O2 — CID 170035614

IUPAC9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one
SMILESCC(=O)N1CCNC2(CCN(I)C2=O)C1
InChIInChI=1S/C9H14IN3O2/c1-7(14)12-5-3-11-9(6-12)2-4-13(10)8(9)15/h11H,2-6H2,1H3
InChIKeyFBFQPLUCDRLNAC-UHFFFAOYSA-N
MW323.13 g/mol
LogP-0.24
Rot. Bonds

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

9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one (PubChem CID 170035614) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one
PubChem CID170035614
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one
SMILESCC(=O)N1CCNC2(CCN(I)C2=O)C1
InChIInChI=1S/C9H14IN3O2/c1-7(14)12-5-3-11-9(6-12)2-4-13(10)8(9)15/h11H,2-6H2,1H3
InChIKeyFBFQPLUCDRLNAC-UHFFFAOYSA-N
XLogP-0.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 5-0.24
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 9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one?
The IUPAC name of 9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one (CID 170035614) is 9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one?
The canonical SMILES for 9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one is CC(=O)N1CCNC2(CCN(I)C2=O)C1.
What is the InChIKey of 9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one?
The InChIKey is FBFQPLUCDRLNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-7(14)12-5-3-11-9(6-12)2-4-13(10)8(9)15/h11H,2-6H2,1H3.
What are the key properties of 9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one?
9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one has a molecular weight of 323.13 g/mol, XLogP of -0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-2-iodo-2,6,9-triazaspiro[4.5]decan-1-one is sourced from PubChem (CID 170035614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).