acetonitrile;nickel(2+);dinitrate;hexahydrate

C2H15N3NiO12 — CID 175187557

IUPACacetonitrile;nickel(2+);dinitrate;hexahydrate
SMILESCC#N.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2]
InChIInChI=1S/C2H3N.2NO3.Ni.6H2O/c1-2-3;2*2-1(3)4;;;;;;;/h1H3;;;;6*1H2/q;2*-1;+2;;;;;;
InChIKeyMTDXBWOIRCOKHP-UHFFFAOYSA-N
MW331.84 g/mol
LogP-4.90
Rot. Bonds

About acetonitrile;nickel(2+);dinitrate;hexahydrate

acetonitrile;nickel(2+);dinitrate;hexahydrate (PubChem CID 175187557) has the molecular formula C2H15N3NiO12 and a molecular weight of 331.84 g/mol. Its IUPAC name is acetonitrile;nickel(2+);dinitrate;hexahydrate.

Molecular Properties

Compound Nameacetonitrile;nickel(2+);dinitrate;hexahydrate
PubChem CID175187557
Molecular FormulaC2H15N3NiO12
Molecular Weight331.84 g/mol
Exact Mass331.00
IUPAC Nameacetonitrile;nickel(2+);dinitrate;hexahydrate
SMILESCC#N.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2]
InChIInChI=1S/C2H3N.2NO3.Ni.6H2O/c1-2-3;2*2-1(3)4;;;;;;;/h1H3;;;;6*1H2/q;2*-1;+2;;;;;;
InChIKeyMTDXBWOIRCOKHP-UHFFFAOYSA-N
XLogP-4.90
TPSA345.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 5-4.90
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'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;nickel(2+);dinitrate;hexahydrate?
The IUPAC name of acetonitrile;nickel(2+);dinitrate;hexahydrate (CID 175187557) is acetonitrile;nickel(2+);dinitrate;hexahydrate.
What is the SMILES notation for acetonitrile;nickel(2+);dinitrate;hexahydrate?
The canonical SMILES for acetonitrile;nickel(2+);dinitrate;hexahydrate is CC#N.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].
What is the InChIKey of acetonitrile;nickel(2+);dinitrate;hexahydrate?
The InChIKey is MTDXBWOIRCOKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.2NO3.Ni.6H2O/c1-2-3;2*2-1(3)4;;;;;;;/h1H3;;;;6*1H2/q;2*-1;+2;;;;;;.
What are the key properties of acetonitrile;nickel(2+);dinitrate;hexahydrate?
acetonitrile;nickel(2+);dinitrate;hexahydrate has a molecular weight of 331.84 g/mol, XLogP of -4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;nickel(2+);dinitrate;hexahydrate is sourced from PubChem (CID 175187557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).