calcium bis(2,4,6-trinitrophenolate)

C12H4CaN6O14 — CID 517024

IUPACcalcium bis(2,4,6-trinitrophenolate)
SMILESO=[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.[Ca+2]
InChIInChI=1S/2C6H3N3O7.Ca/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h2*1-2,10H;/q;;+2/p-2
InChIKeyIMPNEEMVYLGDTR-UHFFFAOYSA-L
MW496.27 g/mol
LogP0.59
Rot. Bonds6

About calcium bis(2,4,6-trinitrophenolate)

calcium bis(2,4,6-trinitrophenolate) (PubChem CID 517024) has the molecular formula C12H4CaN6O14 and a molecular weight of 496.27 g/mol. Its IUPAC name is calcium bis(2,4,6-trinitrophenolate).

Molecular Properties

Compound Namecalcium bis(2,4,6-trinitrophenolate)
PubChem CID517024
Molecular FormulaC12H4CaN6O14
Molecular Weight496.27 g/mol
Exact Mass495.94
IUPAC Namecalcium bis(2,4,6-trinitrophenolate)
SMILESO=[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.[Ca+2]
InChIInChI=1S/2C6H3N3O7.Ca/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h2*1-2,10H;/q;;+2/p-2
InChIKeyIMPNEEMVYLGDTR-UHFFFAOYSA-L
XLogP0.59
TPSA304.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.27
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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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Related Compounds

strontium bis(2,4,6-trinitrophenolate)
CID 90471623
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
CID 132764843
bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate
CID 139198165
2-methyl-1,3,5-trinitrobenzene
CID 87172748
4-chloro-2,6-dinitrophenolate
CID 36690453
2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate
CID 145453338
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,4,6-trinitrophenolate)?
The IUPAC name of calcium bis(2,4,6-trinitrophenolate) (CID 517024) is calcium bis(2,4,6-trinitrophenolate).
What is the SMILES notation for calcium bis(2,4,6-trinitrophenolate)?
The canonical SMILES for calcium bis(2,4,6-trinitrophenolate) is 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.[Ca+2].
What is the InChIKey of calcium bis(2,4,6-trinitrophenolate)?
The InChIKey is IMPNEEMVYLGDTR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H3N3O7.Ca/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h2*1-2,10H;/q;;+2/p-2.
What are the key properties of calcium bis(2,4,6-trinitrophenolate)?
calcium bis(2,4,6-trinitrophenolate) has a molecular weight of 496.27 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,4,6-trinitrophenolate) is sourced from PubChem (CID 517024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).