zinc;bis(2,4,6-trinitrophenolate);nonahydrate

C12H22N6O23Zn — CID 139060204

IUPACzinc;bis(2,4,6-trinitrophenolate);nonahydrate
SMILESO.O.O.O.O.O.O.O.O.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[Zn+2]
InChIInChI=1S/2C6H3N3O7.9H2O.Zn/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;;;;;;;;/h2*1-2,10H;9*1H2;/q;;;;;;;;;;;+2/p-2
InChIKeySQJSSHPWISSGPL-UHFFFAOYSA-L
MW683.72 g/mol
LogP-6.46
Rot. Bonds6

About zinc;bis(2,4,6-trinitrophenolate);nonahydrate

zinc;bis(2,4,6-trinitrophenolate);nonahydrate (PubChem CID 139060204) has the molecular formula C12H22N6O23Zn and a molecular weight of 683.72 g/mol. Its IUPAC name is zinc;bis(2,4,6-trinitrophenolate);nonahydrate.

Molecular Properties

Compound Namezinc;bis(2,4,6-trinitrophenolate);nonahydrate
PubChem CID139060204
Molecular FormulaC12H22N6O23Zn
Molecular Weight683.72 g/mol
Exact Mass682.00
IUPAC Namezinc;bis(2,4,6-trinitrophenolate);nonahydrate
SMILESO.O.O.O.O.O.O.O.O.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[Zn+2]
InChIInChI=1S/2C6H3N3O7.9H2O.Zn/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;;;;;;;;/h2*1-2,10H;9*1H2;/q;;;;;;;;;;;+2/p-2
InChIKeySQJSSHPWISSGPL-UHFFFAOYSA-L
XLogP-6.46
TPSA588.46 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.72
LogP ≤ 5-6.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate
CID 139198165
3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
CID 132764843
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
4-chloro-2,6-dinitrophenolate
CID 36690453
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate
CID 145453338
thorium;2,4,6-trinitrophenol
CID 88723018
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2,4,6-trinitrophenolate);nonahydrate?
The IUPAC name of zinc;bis(2,4,6-trinitrophenolate);nonahydrate (CID 139060204) is zinc;bis(2,4,6-trinitrophenolate);nonahydrate.
What is the SMILES notation for zinc;bis(2,4,6-trinitrophenolate);nonahydrate?
The canonical SMILES for zinc;bis(2,4,6-trinitrophenolate);nonahydrate is O.O.O.O.O.O.O.O.O.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[Zn+2].
What is the InChIKey of zinc;bis(2,4,6-trinitrophenolate);nonahydrate?
The InChIKey is SQJSSHPWISSGPL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H3N3O7.9H2O.Zn/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;;;;;;;;/h2*1-2,10H;9*1H2;/q;;;;;;;;;;;+2/p-2.
What are the key properties of zinc;bis(2,4,6-trinitrophenolate);nonahydrate?
zinc;bis(2,4,6-trinitrophenolate);nonahydrate has a molecular weight of 683.72 g/mol, XLogP of -6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2,4,6-trinitrophenolate);nonahydrate is sourced from PubChem (CID 139060204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).