2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione

C12H20N4O2 — CID 18958567

IUPAC2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione
SMILESO=C1CNC2CC=CCC2NCC(=O)NCCN1
InChIInChI=1S/C12H20N4O2/c17-11-7-15-9-3-1-2-4-10(9)16-8-12(18)14-6-5-13-11/h1-2,9-10,15-16H,3-8H2,(H,13,17)(H,14,18)
InChIKeyLFKPNHZFFDASFO-UHFFFAOYSA-N
MW252.32 g/mol
LogP-1.50
Rot. Bonds

About 2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione

2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione (PubChem CID 18958567) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione.

Molecular Properties

Compound Name2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione
PubChem CID18958567
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione
SMILESO=C1CNC2CC=CCC2NCC(=O)NCCN1
InChIInChI=1S/C12H20N4O2/c17-11-7-15-9-3-1-2-4-10(9)16-8-12(18)14-6-5-13-11/h1-2,9-10,15-16H,3-8H2,(H,13,17)(H,14,18)
InChIKeyLFKPNHZFFDASFO-UHFFFAOYSA-N
XLogP-1.50
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione?
The IUPAC name of 2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione (CID 18958567) is 2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione.
What is the SMILES notation for 2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione?
The canonical SMILES for 2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione is O=C1CNC2CC=CCC2NCC(=O)NCCN1.
What is the InChIKey of 2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione?
The InChIKey is LFKPNHZFFDASFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c17-11-7-15-9-3-1-2-4-10(9)16-8-12(18)14-6-5-13-11/h1-2,9-10,15-16H,3-8H2,(H,13,17)(H,14,18).
What are the key properties of 2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione?
2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione has a molecular weight of 252.32 g/mol, XLogP of -1.50, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11-tetrazabicyclo[10.4.0]hexadec-14-ene-4,9-dione is sourced from PubChem (CID 18958567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).