4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

C7H4N6O2 — CID 135016070

IUPAC4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene
SMILESO=[N+]([O-])c1cn2c3nccnc3[n-][n+]2c1
InChIInChI=1S/C7H4N6O2/c14-13(15)5-3-11-7-6(8-1-2-9-7)10-12(11)4-5/h1-4H
InChIKeyDWUNKQDWKQTVBU-UHFFFAOYSA-N
MW204.15 g/mol
LogP-0.67
Rot. Bonds1

About 4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene (PubChem CID 135016070) has the molecular formula C7H4N6O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is 4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene.

Molecular Properties

Compound Name4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene
PubChem CID135016070
Molecular FormulaC7H4N6O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Name4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene
SMILESO=[N+]([O-])c1cn2c3nccnc3[n-][n+]2c1
InChIInChI=1S/C7H4N6O2/c14-13(15)5-3-11-7-6(8-1-2-9-7)10-12(11)4-5/h1-4H
InChIKeyDWUNKQDWKQTVBU-UHFFFAOYSA-N
XLogP-0.67
TPSA91.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene?
The IUPAC name of 4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene (CID 135016070) is 4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene.
What is the SMILES notation for 4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene?
The canonical SMILES for 4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene is O=[N+]([O-])c1cn2c3nccnc3[n-][n+]2c1.
What is the InChIKey of 4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene?
The InChIKey is DWUNKQDWKQTVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N6O2/c14-13(15)5-3-11-7-6(8-1-2-9-7)10-12(11)4-5/h1-4H.
What are the key properties of 4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene?
4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene has a molecular weight of 204.15 g/mol, XLogP of -0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene is sourced from PubChem (CID 135016070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).