9,9-dimethyl-1,4,7-triazecane-8,10-dione

C9H17N3O2 — CID 66730110

IUPAC9,9-dimethyl-1,4,7-triazecane-8,10-dione
SMILESCC1(C)C(=O)NCCNCCNC1=O
InChIInChI=1S/C9H17N3O2/c1-9(2)7(13)11-5-3-10-4-6-12-8(9)14/h10H,3-6H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyHBUITEARHYSLIK-UHFFFAOYSA-N
MW199.25 g/mol
LogP-1.15
Rot. Bonds

About 9,9-dimethyl-1,4,7-triazecane-8,10-dione

9,9-dimethyl-1,4,7-triazecane-8,10-dione (PubChem CID 66730110) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 9,9-dimethyl-1,4,7-triazecane-8,10-dione.

Molecular Properties

Compound Name9,9-dimethyl-1,4,7-triazecane-8,10-dione
PubChem CID66730110
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name9,9-dimethyl-1,4,7-triazecane-8,10-dione
SMILESCC1(C)C(=O)NCCNCCNC1=O
InChIInChI=1S/C9H17N3O2/c1-9(2)7(13)11-5-3-10-4-6-12-8(9)14/h10H,3-6H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyHBUITEARHYSLIK-UHFFFAOYSA-N
XLogP-1.15
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-1.15
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 9,9-dimethyl-1,4,7-triazecane-8,10-dione?
The IUPAC name of 9,9-dimethyl-1,4,7-triazecane-8,10-dione (CID 66730110) is 9,9-dimethyl-1,4,7-triazecane-8,10-dione.
What is the SMILES notation for 9,9-dimethyl-1,4,7-triazecane-8,10-dione?
The canonical SMILES for 9,9-dimethyl-1,4,7-triazecane-8,10-dione is CC1(C)C(=O)NCCNCCNC1=O.
What is the InChIKey of 9,9-dimethyl-1,4,7-triazecane-8,10-dione?
The InChIKey is HBUITEARHYSLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-9(2)7(13)11-5-3-10-4-6-12-8(9)14/h10H,3-6H2,1-2H3,(H,11,13)(H,12,14).
What are the key properties of 9,9-dimethyl-1,4,7-triazecane-8,10-dione?
9,9-dimethyl-1,4,7-triazecane-8,10-dione has a molecular weight of 199.25 g/mol, XLogP of -1.15, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-1,4,7-triazecane-8,10-dione is sourced from PubChem (CID 66730110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).