2-methyl-1,5,9-triazacyclotridecan-4-one

C11H23N3O — CID 70839277

IUPAC2-methyl-1,5,9-triazacyclotridecan-4-one
SMILESCC1CC(=O)NCCCNCCCCN1
InChIInChI=1S/C11H23N3O/c1-10-9-11(15)14-8-4-6-12-5-2-3-7-13-10/h10,12-13H,2-9H2,1H3,(H,14,15)
InChIKeyXUOLXSMFVWSGDI-UHFFFAOYSA-N
MW213.32 g/mol
LogP0.24
Rot. Bonds

About 2-methyl-1,5,9-triazacyclotridecan-4-one

2-methyl-1,5,9-triazacyclotridecan-4-one (PubChem CID 70839277) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-methyl-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Name2-methyl-1,5,9-triazacyclotridecan-4-one
PubChem CID70839277
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name2-methyl-1,5,9-triazacyclotridecan-4-one
SMILESCC1CC(=O)NCCCNCCCCN1
InChIInChI=1S/C11H23N3O/c1-10-9-11(15)14-8-4-6-12-5-2-3-7-13-10/h10,12-13H,2-9H2,1H3,(H,14,15)
InChIKeyXUOLXSMFVWSGDI-UHFFFAOYSA-N
XLogP0.24
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of 2-methyl-1,5,9-triazacyclotridecan-4-one (CID 70839277) is 2-methyl-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for 2-methyl-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for 2-methyl-1,5,9-triazacyclotridecan-4-one is CC1CC(=O)NCCCNCCCCN1.
What is the InChIKey of 2-methyl-1,5,9-triazacyclotridecan-4-one?
The InChIKey is XUOLXSMFVWSGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c1-10-9-11(15)14-8-4-6-12-5-2-3-7-13-10/h10,12-13H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-methyl-1,5,9-triazacyclotridecan-4-one?
2-methyl-1,5,9-triazacyclotridecan-4-one has a molecular weight of 213.32 g/mol, XLogP of 0.24, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 70839277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).