1,4,8,11-tetrazacyclotetradecane-2,3-dione

C10H20N4O2 — CID 15377524

IUPAC1,4,8,11-tetrazacyclotetradecane-2,3-dione
SMILESO=C1NCCCNCCNCCCNC1=O
InChIInChI=1S/C10H20N4O2/c15-9-10(16)14-6-2-4-12-8-7-11-3-1-5-13-9/h11-12H,1-8H2,(H,13,15)(H,14,16)
InChIKeyGBQZMUHZPTYOKN-UHFFFAOYSA-N
MW228.30 g/mol
LogP-1.81
Rot. Bonds

About 1,4,8,11-tetrazacyclotetradecane-2,3-dione

1,4,8,11-tetrazacyclotetradecane-2,3-dione (PubChem CID 15377524) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 1,4,8,11-tetrazacyclotetradecane-2,3-dione.

Molecular Properties

Compound Name1,4,8,11-tetrazacyclotetradecane-2,3-dione
PubChem CID15377524
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Name1,4,8,11-tetrazacyclotetradecane-2,3-dione
SMILESO=C1NCCCNCCNCCCNC1=O
InChIInChI=1S/C10H20N4O2/c15-9-10(16)14-6-2-4-12-8-7-11-3-1-5-13-9/h11-12H,1-8H2,(H,13,15)(H,14,16)
InChIKeyGBQZMUHZPTYOKN-UHFFFAOYSA-N
XLogP-1.81
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrazacyclotetradecane-2,3-dione?
The IUPAC name of 1,4,8,11-tetrazacyclotetradecane-2,3-dione (CID 15377524) is 1,4,8,11-tetrazacyclotetradecane-2,3-dione.
What is the SMILES notation for 1,4,8,11-tetrazacyclotetradecane-2,3-dione?
The canonical SMILES for 1,4,8,11-tetrazacyclotetradecane-2,3-dione is O=C1NCCCNCCNCCCNC1=O.
What is the InChIKey of 1,4,8,11-tetrazacyclotetradecane-2,3-dione?
The InChIKey is GBQZMUHZPTYOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2/c15-9-10(16)14-6-2-4-12-8-7-11-3-1-5-13-9/h11-12H,1-8H2,(H,13,15)(H,14,16).
What are the key properties of 1,4,8,11-tetrazacyclotetradecane-2,3-dione?
1,4,8,11-tetrazacyclotetradecane-2,3-dione has a molecular weight of 228.30 g/mol, XLogP of -1.81, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrazacyclotetradecane-2,3-dione is sourced from PubChem (CID 15377524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).