3-methyl-1,5,9-triazacyclododecane-2,4-dione

C10H19N3O2 — CID 66730143

IUPAC3-methyl-1,5,9-triazacyclododecane-2,4-dione
SMILESCC1C(=O)NCCCNCCCNC1=O
InChIInChI=1S/C10H19N3O2/c1-8-9(14)12-6-2-4-11-5-3-7-13-10(8)15/h8,11H,2-7H2,1H3,(H,12,14)(H,13,15)
InChIKeyVCPKROVWLXLARL-UHFFFAOYSA-N
MW213.28 g/mol
LogP-0.76
Rot. Bonds

About 3-methyl-1,5,9-triazacyclododecane-2,4-dione

3-methyl-1,5,9-triazacyclododecane-2,4-dione (PubChem CID 66730143) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-methyl-1,5,9-triazacyclododecane-2,4-dione.

Molecular Properties

Compound Name3-methyl-1,5,9-triazacyclododecane-2,4-dione
PubChem CID66730143
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name3-methyl-1,5,9-triazacyclododecane-2,4-dione
SMILESCC1C(=O)NCCCNCCCNC1=O
InChIInChI=1S/C10H19N3O2/c1-8-9(14)12-6-2-4-11-5-3-7-13-10(8)15/h8,11H,2-7H2,1H3,(H,12,14)(H,13,15)
InChIKeyVCPKROVWLXLARL-UHFFFAOYSA-N
XLogP-0.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,5,9-triazacyclododecane-2,4-dione?
The IUPAC name of 3-methyl-1,5,9-triazacyclododecane-2,4-dione (CID 66730143) is 3-methyl-1,5,9-triazacyclododecane-2,4-dione.
What is the SMILES notation for 3-methyl-1,5,9-triazacyclododecane-2,4-dione?
The canonical SMILES for 3-methyl-1,5,9-triazacyclododecane-2,4-dione is CC1C(=O)NCCCNCCCNC1=O.
What is the InChIKey of 3-methyl-1,5,9-triazacyclododecane-2,4-dione?
The InChIKey is VCPKROVWLXLARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-8-9(14)12-6-2-4-11-5-3-7-13-10(8)15/h8,11H,2-7H2,1H3,(H,12,14)(H,13,15).
What are the key properties of 3-methyl-1,5,9-triazacyclododecane-2,4-dione?
3-methyl-1,5,9-triazacyclododecane-2,4-dione has a molecular weight of 213.28 g/mol, XLogP of -0.76, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,5,9-triazacyclododecane-2,4-dione is sourced from PubChem (CID 66730143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).