2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate

C12H8N8O9 — CID 173335308

IUPAC2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate
SMILESO.O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)N1Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3N1N2
InChIInChI=1S/C12H6N8O8.H2O/c21-17(22)5-1-7-11(9(3-5)19(25)26)15-14-8-2-6(18(23)24)4-10(20(27)28)12(8)16(15)13-7;/h1-4,13-14H;1H2
InChIKeyJJOIPHBPLGMPKQ-UHFFFAOYSA-N
MW408.24 g/mol
LogP1.40
Rot. Bonds4

About 2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate

2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate (PubChem CID 173335308) has the molecular formula C12H8N8O9 and a molecular weight of 408.24 g/mol. Its IUPAC name is 2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate.

Molecular Properties

Compound Name2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate
PubChem CID173335308
Molecular FormulaC12H8N8O9
Molecular Weight408.24 g/mol
Exact Mass408.04
IUPAC Name2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate
SMILESO.O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)N1Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3N1N2
InChIInChI=1S/C12H6N8O8.H2O/c21-17(22)5-1-7-11(9(3-5)19(25)26)15-14-8-2-6(18(23)24)4-10(20(27)28)12(8)16(15)13-7;/h1-4,13-14H;1H2
InChIKeyJJOIPHBPLGMPKQ-UHFFFAOYSA-N
XLogP1.40
TPSA234.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.24
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate?
The IUPAC name of 2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate (CID 173335308) is 2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate.
What is the SMILES notation for 2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate?
The canonical SMILES for 2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate is O.O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)N1Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3N1N2.
What is the InChIKey of 2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate?
The InChIKey is JJOIPHBPLGMPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N8O8.H2O/c21-17(22)5-1-7-11(9(3-5)19(25)26)15-14-8-2-6(18(23)24)4-10(20(27)28)12(8)16(15)13-7;/h1-4,13-14H;1H2.
What are the key properties of 2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate?
2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate has a molecular weight of 408.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate is sourced from PubChem (CID 173335308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).