1,4,7-triazacyclododecan-3-one

C9H19N3O — CID 58947928

IUPAC1,4,7-triazacyclododecan-3-one
SMILESO=C1CNCCCCCNCCN1
InChIInChI=1S/C9H19N3O/c13-9-8-11-5-3-1-2-4-10-6-7-12-9/h10-11H,1-8H2,(H,12,13)
InChIKeyRQLIDHXKGARRIW-UHFFFAOYSA-N
MW185.27 g/mol
LogP-0.53
Rot. Bonds

About 1,4,7-triazacyclododecan-3-one

1,4,7-triazacyclododecan-3-one (PubChem CID 58947928) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 1,4,7-triazacyclododecan-3-one.

Molecular Properties

Compound Name1,4,7-triazacyclododecan-3-one
PubChem CID58947928
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name1,4,7-triazacyclododecan-3-one
SMILESO=C1CNCCCCCNCCN1
InChIInChI=1S/C9H19N3O/c13-9-8-11-5-3-1-2-4-10-6-7-12-9/h10-11H,1-8H2,(H,12,13)
InChIKeyRQLIDHXKGARRIW-UHFFFAOYSA-N
XLogP-0.53
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-triazacyclododecan-3-one?
The IUPAC name of 1,4,7-triazacyclododecan-3-one (CID 58947928) is 1,4,7-triazacyclododecan-3-one.
What is the SMILES notation for 1,4,7-triazacyclododecan-3-one?
The canonical SMILES for 1,4,7-triazacyclododecan-3-one is O=C1CNCCCCCNCCN1.
What is the InChIKey of 1,4,7-triazacyclododecan-3-one?
The InChIKey is RQLIDHXKGARRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O/c13-9-8-11-5-3-1-2-4-10-6-7-12-9/h10-11H,1-8H2,(H,12,13).
What are the key properties of 1,4,7-triazacyclododecan-3-one?
1,4,7-triazacyclododecan-3-one has a molecular weight of 185.27 g/mol, XLogP of -0.53, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-triazacyclododecan-3-one is sourced from PubChem (CID 58947928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).