bis(dibromonickel);bis(2-nitrooxyethyl nitrate)

C4H8Br4N4Ni2O12 — CID 174625275

IUPACbis(dibromonickel);bis(2-nitrooxyethyl nitrate)
SMILESBr[Ni]Br.Br[Ni]Br.O=[N+]([O-])OCCO[N+](=O)[O-].O=[N+]([O-])OCCO[N+](=O)[O-]
InChIInChI=1S/2C2H4N2O6.4BrH.2Ni/c2*5-3(6)9-1-2-10-4(7)8;;;;;;/h2*1-2H2;4*1H;;/q;;;;;;2*+2/p-4
InChIKeyRYGNANIHOXBLHX-UHFFFAOYSA-J
MW741.13 g/mol
LogP2.18
Rot. Bonds10

About bis(dibromonickel);bis(2-nitrooxyethyl nitrate)

bis(dibromonickel);bis(2-nitrooxyethyl nitrate) (PubChem CID 174625275) has the molecular formula C4H8Br4N4Ni2O12 and a molecular weight of 741.13 g/mol. Its IUPAC name is bis(dibromonickel);bis(2-nitrooxyethyl nitrate).

Molecular Properties

Compound Namebis(dibromonickel);bis(2-nitrooxyethyl nitrate)
PubChem CID174625275
Molecular FormulaC4H8Br4N4Ni2O12
Molecular Weight741.13 g/mol
Exact Mass735.56
IUPAC Namebis(dibromonickel);bis(2-nitrooxyethyl nitrate)
SMILESBr[Ni]Br.Br[Ni]Br.O=[N+]([O-])OCCO[N+](=O)[O-].O=[N+]([O-])OCCO[N+](=O)[O-]
InChIInChI=1S/2C2H4N2O6.4BrH.2Ni/c2*5-3(6)9-1-2-10-4(7)8;;;;;;/h2*1-2H2;4*1H;;/q;;;;;;2*+2/p-4
InChIKeyRYGNANIHOXBLHX-UHFFFAOYSA-J
XLogP2.18
TPSA209.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.13
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(dibromonickel);bis(2-nitrooxyethyl nitrate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methoxy-(2-nitrooxyethoxy)-oxoazanium
CID 90990093
2-nitrooxyethyl formate
CID 14616602
6,6-dimethylheptyl nitrate
CID 58979754
(10,10-dimethyl-5-oxoundecyl) nitrate
CID 58859462
bis(2-nitrooxyethyl)azanium nitrate
CID 56844149
(6,6-dimethyl-3-oxoheptyl) nitrate
CID 58782341
1,1,4-trinitrooxybutyl nitrate
CID 18541946
8-hydroxyoctyl nitrate
CID 146450783
2-nitrooxyethylphosphonic acid
CID 174730506
2-cyclohexylethyl nitrate
CID 57206910
3,3,4,4,5,5,5-heptafluoropentyl nitrate
CID 154190196
6-methoxyhexyl nitrate
CID 25193534

Frequently Asked Questions

What is the IUPAC name of bis(dibromonickel);bis(2-nitrooxyethyl nitrate)?
The IUPAC name of bis(dibromonickel);bis(2-nitrooxyethyl nitrate) (CID 174625275) is bis(dibromonickel);bis(2-nitrooxyethyl nitrate).
What is the SMILES notation for bis(dibromonickel);bis(2-nitrooxyethyl nitrate)?
The canonical SMILES for bis(dibromonickel);bis(2-nitrooxyethyl nitrate) is Br[Ni]Br.Br[Ni]Br.O=[N+]([O-])OCCO[N+](=O)[O-].O=[N+]([O-])OCCO[N+](=O)[O-].
What is the InChIKey of bis(dibromonickel);bis(2-nitrooxyethyl nitrate)?
The InChIKey is RYGNANIHOXBLHX-UHFFFAOYSA-J. The full InChI is InChI=1S/2C2H4N2O6.4BrH.2Ni/c2*5-3(6)9-1-2-10-4(7)8;;;;;;/h2*1-2H2;4*1H;;/q;;;;;;2*+2/p-4.
What are the key properties of bis(dibromonickel);bis(2-nitrooxyethyl nitrate)?
bis(dibromonickel);bis(2-nitrooxyethyl nitrate) has a molecular weight of 741.13 g/mol, XLogP of 2.18, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibromonickel);bis(2-nitrooxyethyl nitrate) is sourced from PubChem (CID 174625275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).