1,4,7,10-tetrazacyclotridecane-11,13-dione

C9H18N4O2 — CID 14048480

IUPAC1,4,7,10-tetrazacyclotridecane-11,13-dione
SMILESO=C1CC(=O)NCCNCCNCCN1
InChIInChI=1S/C9H18N4O2/c14-8-7-9(15)13-6-4-11-2-1-10-3-5-12-8/h10-11H,1-7H2,(H,12,14)(H,13,15)
InChIKeyZQRVBARHJUOJEV-UHFFFAOYSA-N
MW214.27 g/mol
LogP-2.20
Rot. Bonds

About 1,4,7,10-tetrazacyclotridecane-11,13-dione

1,4,7,10-tetrazacyclotridecane-11,13-dione (PubChem CID 14048480) has the molecular formula C9H18N4O2 and a molecular weight of 214.27 g/mol. Its IUPAC name is 1,4,7,10-tetrazacyclotridecane-11,13-dione.

Molecular Properties

Compound Name1,4,7,10-tetrazacyclotridecane-11,13-dione
PubChem CID14048480
Molecular FormulaC9H18N4O2
Molecular Weight214.27 g/mol
Exact Mass214.14
IUPAC Name1,4,7,10-tetrazacyclotridecane-11,13-dione
SMILESO=C1CC(=O)NCCNCCNCCN1
InChIInChI=1S/C9H18N4O2/c14-8-7-9(15)13-6-4-11-2-1-10-3-5-12-8/h10-11H,1-7H2,(H,12,14)(H,13,15)
InChIKeyZQRVBARHJUOJEV-UHFFFAOYSA-N
XLogP-2.20
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4,7,10-tetrazacyclotridecane-11,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrazacyclotridecane-11,13-dione?
The IUPAC name of 1,4,7,10-tetrazacyclotridecane-11,13-dione (CID 14048480) is 1,4,7,10-tetrazacyclotridecane-11,13-dione.
What is the SMILES notation for 1,4,7,10-tetrazacyclotridecane-11,13-dione?
The canonical SMILES for 1,4,7,10-tetrazacyclotridecane-11,13-dione is O=C1CC(=O)NCCNCCNCCN1.
What is the InChIKey of 1,4,7,10-tetrazacyclotridecane-11,13-dione?
The InChIKey is ZQRVBARHJUOJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2/c14-8-7-9(15)13-6-4-11-2-1-10-3-5-12-8/h10-11H,1-7H2,(H,12,14)(H,13,15).
What are the key properties of 1,4,7,10-tetrazacyclotridecane-11,13-dione?
1,4,7,10-tetrazacyclotridecane-11,13-dione has a molecular weight of 214.27 g/mol, XLogP of -2.20, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrazacyclotridecane-11,13-dione is sourced from PubChem (CID 14048480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).