2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene

C12H20N4 — CID 45118125

IUPAC2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
SMILESc1cc2cc(c1)NCCNCCNCCN2
InChIInChI=1S/C12H20N4/c1-2-11-10-12(3-1)16-9-7-14-5-4-13-6-8-15-11/h1-3,10,13-16H,4-9H2
InChIKeyIXWIIPSJBDNMGS-UHFFFAOYSA-N
MW220.32 g/mol
LogP0.70
Rot. Bonds

About 2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene

2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene (PubChem CID 45118125) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene.

Molecular Properties

Compound Name2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
PubChem CID45118125
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
SMILESc1cc2cc(c1)NCCNCCNCCN2
InChIInChI=1S/C12H20N4/c1-2-11-10-12(3-1)16-9-7-14-5-4-13-6-8-15-11/h1-3,10,13-16H,4-9H2
InChIKeyIXWIIPSJBDNMGS-UHFFFAOYSA-N
XLogP0.70
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene?
The IUPAC name of 2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene (CID 45118125) is 2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene.
What is the SMILES notation for 2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene?
The canonical SMILES for 2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene is c1cc2cc(c1)NCCNCCNCCN2.
What is the InChIKey of 2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene?
The InChIKey is IXWIIPSJBDNMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-2-11-10-12(3-1)16-9-7-14-5-4-13-6-8-15-11/h1-3,10,13-16H,4-9H2.
What are the key properties of 2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene?
2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene has a molecular weight of 220.32 g/mol, XLogP of 0.70, 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[10.3.1]hexadeca-1(16),12,14-triene is sourced from PubChem (CID 45118125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).