calcium;azane;bis(nitric acid);dinitrate

H8CaN6O12 — CID 173116154

IUPACcalcium;azane;bis(nitric acid);dinitrate
SMILESN.N.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
InChIInChI=1S/Ca.2HNO3.2NO3.2H3N/c;4*2-1(3)4;;/h;2*(H,2,3,4);;;2*1H3/q+2;;;2*-1;;
InChIKeyYDUXIADKGFXMLM-UHFFFAOYSA-N
MW324.17 g/mol
LogP-1.23
Rot. Bonds

About calcium;azane;bis(nitric acid);dinitrate

calcium;azane;bis(nitric acid);dinitrate (PubChem CID 173116154) has the molecular formula H8CaN6O12 and a molecular weight of 324.17 g/mol. Its IUPAC name is calcium;azane;bis(nitric acid);dinitrate.

Molecular Properties

Compound Namecalcium;azane;bis(nitric acid);dinitrate
PubChem CID173116154
Molecular FormulaH8CaN6O12
Molecular Weight324.17 g/mol
Exact Mass323.98
IUPAC Namecalcium;azane;bis(nitric acid);dinitrate
SMILESN.N.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
InChIInChI=1S/Ca.2HNO3.2NO3.2H3N/c;4*2-1(3)4;;/h;2*(H,2,3,4);;;2*1H3/q+2;;;2*-1;;
InChIKeyYDUXIADKGFXMLM-UHFFFAOYSA-N
XLogP-1.23
TPSA329.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.17
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
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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Related Compounds

azane;tetrakis(nitric acid)
CID 173388272
azane;decakis(nitric acid)
CID 173055393
azane;(nitric acid)
CID 173431766
tricalcium;hydride;nitric acid
CID 173351072
nitric acid;ruthenium;dinitrate
CID 173436166
dicesium;(nitric acid);dinitrate
CID 173116009
azane;bis(nitric acid);palladium
CID 6368740
λ2-plumbane;nitric acid;nitrate
CID 173329498
azane;nitric acid;hydrochloride
CID 173035617
azane;cobalt;nitric acid
CID 173271865
azane;nitric acid;rhodium
CID 173316947
dimagnesium;(nitric acid);tetranitrate
CID 173115606

Frequently Asked Questions

What is the IUPAC name of calcium;azane;bis(nitric acid);dinitrate?
The IUPAC name of calcium;azane;bis(nitric acid);dinitrate (CID 173116154) is calcium;azane;bis(nitric acid);dinitrate.
What is the SMILES notation for calcium;azane;bis(nitric acid);dinitrate?
The canonical SMILES for calcium;azane;bis(nitric acid);dinitrate is N.N.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2].
What is the InChIKey of calcium;azane;bis(nitric acid);dinitrate?
The InChIKey is YDUXIADKGFXMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/Ca.2HNO3.2NO3.2H3N/c;4*2-1(3)4;;/h;2*(H,2,3,4);;;2*1H3/q+2;;;2*-1;;.
What are the key properties of calcium;azane;bis(nitric acid);dinitrate?
calcium;azane;bis(nitric acid);dinitrate has a molecular weight of 324.17 g/mol, XLogP of -1.23, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;azane;bis(nitric acid);dinitrate is sourced from PubChem (CID 173116154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).