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

C7H3N7O4 — CID 135039968

IUPAC4,5-dinitro-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[N+](=O)[O-]
InChIInChI=1S/C7H3N7O4/c15-13(16)4-3-11-6-5(8-1-2-9-6)10-12(11)7(4)14(17)18/h1-3H
InChIKeyQTAIXINNZOLANP-UHFFFAOYSA-N
MW249.15 g/mol
LogP-0.76
Rot. Bonds2

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

4,5-dinitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene (PubChem CID 135039968) has the molecular formula C7H3N7O4 and a molecular weight of 249.15 g/mol. Its IUPAC name is 4,5-dinitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene.

Molecular Properties

Compound Name4,5-dinitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene
PubChem CID135039968
Molecular FormulaC7H3N7O4
Molecular Weight249.15 g/mol
Exact Mass249.02
IUPAC Name4,5-dinitro-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[N+](=O)[O-]
InChIInChI=1S/C7H3N7O4/c15-13(16)4-3-11-6-5(8-1-2-9-6)10-12(11)7(4)14(17)18/h1-3H
InChIKeyQTAIXINNZOLANP-UHFFFAOYSA-N
XLogP-0.76
TPSA134.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

6-Bromo-3-nitropyrazolo[1,5-a]pyrimidine
CID 1276705
5-Chloro-3-nitropyrazolo[1,5-a]pyrimidine
CID 72207283
6-Nitropyrazolo[1,5-a]pyrimidine
CID 289981
3-Nitropyrazolo[1,5-a]pyrimidine
CID 687127
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
2,9,12-Triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene
CID 135016229
7-Amino-6-nitro[1,2,4]triazolo[1,5-a]pyrimidine
CID 129873797
5-Nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene
CID 135039933
5-Chloro-6-fluoro-3-nitropyrazolo[1,5-a]pyrimidine
CID 153525255
5-(3-Fluoropyrrolidin-1-yl)-3-nitropyrazolo[1,5-a]pyrimidine
CID 154969225
6-Nitro(1,2,4)triazolo(1,5-a)pyrimidine
CID 12756620
6-Nitrotriazolo-[1,5-a]pyrimidine
CID 129870869

Frequently Asked Questions

What is the IUPAC name of 4,5-dinitro-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 4,5-dinitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene (CID 135039968) is 4,5-dinitro-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 4,5-dinitro-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 4,5-dinitro-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[N+](=O)[O-].
What is the InChIKey of 4,5-dinitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene?
The InChIKey is QTAIXINNZOLANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N7O4/c15-13(16)4-3-11-6-5(8-1-2-9-6)10-12(11)7(4)14(17)18/h1-3H.
What are the key properties of 4,5-dinitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene?
4,5-dinitro-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 249.15 g/mol, XLogP of -0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dinitro-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 135039968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).