7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

C8H8N5+ — CID 159045899

IUPAC7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene
SMILESCC1c2ncncc2-n2ncc[n+]21
InChIInChI=1S/C8H8N5/c1-6-8-7(4-9-5-10-8)13-11-2-3-12(6)13/h2-6H,1H3/q+1
InChIKeyBPDNOQDZNNVTTQ-UHFFFAOYSA-N
MW174.19 g/mol
LogP-0.13
Rot. Bonds

About 7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene (PubChem CID 159045899) has the molecular formula C8H8N5+ and a molecular weight of 174.19 g/mol. Its IUPAC name is 7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene.

Molecular Properties

Compound Name7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene
PubChem CID159045899
Molecular FormulaC8H8N5+
Molecular Weight174.19 g/mol
Exact Mass174.08
IUPAC Name7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene
SMILESCC1c2ncncc2-n2ncc[n+]21
InChIInChI=1S/C8H8N5/c1-6-8-7(4-9-5-10-8)13-11-2-3-12(6)13/h2-6H,1H3/q+1
InChIKeyBPDNOQDZNNVTTQ-UHFFFAOYSA-N
XLogP-0.13
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene?
The IUPAC name of 7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene (CID 159045899) is 7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene.
What is the SMILES notation for 7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene?
The canonical SMILES for 7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene is CC1c2ncncc2-n2ncc[n+]21.
What is the InChIKey of 7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene?
The InChIKey is BPDNOQDZNNVTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N5/c1-6-8-7(4-9-5-10-8)13-11-2-3-12(6)13/h2-6H,1H3/q+1.
What are the key properties of 7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene?
7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene has a molecular weight of 174.19 g/mol, XLogP of -0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,9,11-tetraza-6-azoniatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene is sourced from PubChem (CID 159045899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).