barium(2+);hydride;2,4,6-trinitrophenol

C6H5BaN3O7 — CID 173341172

IUPACbarium(2+);hydride;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Ba+2].[H-].[H-]
InChIInChI=1S/C6H3N3O7.Ba.2H/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;/h1-2,10H;;;/q;+2;2*-1
InChIKeyPHBSKVAKPBDIPW-UHFFFAOYSA-N
MW368.45 g/mol
LogP0.96
Rot. Bonds3

About barium(2+);hydride;2,4,6-trinitrophenol

barium(2+);hydride;2,4,6-trinitrophenol (PubChem CID 173341172) has the molecular formula C6H5BaN3O7 and a molecular weight of 368.45 g/mol. Its IUPAC name is barium(2+);hydride;2,4,6-trinitrophenol.

Molecular Properties

Compound Namebarium(2+);hydride;2,4,6-trinitrophenol
PubChem CID173341172
Molecular FormulaC6H5BaN3O7
Molecular Weight368.45 g/mol
Exact Mass368.92
IUPAC Namebarium(2+);hydride;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Ba+2].[H-].[H-]
InChIInChI=1S/C6H3N3O7.Ba.2H/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;/h1-2,10H;;;/q;+2;2*-1
InChIKeyPHBSKVAKPBDIPW-UHFFFAOYSA-N
XLogP0.96
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 50.96
H-Bond Donors ≤ 51
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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Related Compounds

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titanium;2,4,6-trinitrophenol
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CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
2-hydroxy-3,5-dinitrobenzoic acid
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sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
CID 45157719
CID 45157719
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
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Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;2,4,6-trinitrophenol?
The IUPAC name of barium(2+);hydride;2,4,6-trinitrophenol (CID 173341172) is barium(2+);hydride;2,4,6-trinitrophenol.
What is the SMILES notation for barium(2+);hydride;2,4,6-trinitrophenol?
The canonical SMILES for barium(2+);hydride;2,4,6-trinitrophenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;2,4,6-trinitrophenol?
The InChIKey is PHBSKVAKPBDIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.Ba.2H/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;/h1-2,10H;;;/q;+2;2*-1.
What are the key properties of barium(2+);hydride;2,4,6-trinitrophenol?
barium(2+);hydride;2,4,6-trinitrophenol has a molecular weight of 368.45 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;2,4,6-trinitrophenol is sourced from PubChem (CID 173341172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).