barium(2+);2,4,6-trinitrobenzene-1,3-diol

C6H3BaN3O8+2 — CID 21116072

IUPACbarium(2+);2,4,6-trinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O.[Ba+2]
InChIInChI=1S/C6H3N3O8.Ba/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2
InChIKeyZACISHMWZUXBDS-UHFFFAOYSA-N
MW382.43 g/mol
LogP0.44
Rot. Bonds3

About barium(2+);2,4,6-trinitrobenzene-1,3-diol

barium(2+);2,4,6-trinitrobenzene-1,3-diol (PubChem CID 21116072) has the molecular formula C6H3BaN3O8+2 and a molecular weight of 382.43 g/mol. Its IUPAC name is barium(2+);2,4,6-trinitrobenzene-1,3-diol.

Molecular Properties

Compound Namebarium(2+);2,4,6-trinitrobenzene-1,3-diol
PubChem CID21116072
Molecular FormulaC6H3BaN3O8+2
Molecular Weight382.43 g/mol
Exact Mass382.90
IUPAC Namebarium(2+);2,4,6-trinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O.[Ba+2]
InChIInChI=1S/C6H3N3O8.Ba/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2
InChIKeyZACISHMWZUXBDS-UHFFFAOYSA-N
XLogP0.44
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze barium(2+);2,4,6-trinitrobenzene-1,3-diol 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

2,4-Dinitrophenol
CID 1493
Picric Acid
CID 6954
2-Amino-4-Nitrophenol
CID 3613389
Picramic Acid
CID 4921319
4-Amino-2-Nitrophenol
CID 3417419
2,6-Dinitrophenol
CID 11312
Lead styphnate
CID 61789
2-Nitroresorcinol
CID 11760
Styphnic acid
CID 6721
2,4-Dinitroresorcinol
CID 10613
Barium styphnate
CID 85116
4-(2-(3-Nitrophenyl)diazenyl)-1,3-benzenediol
CID 221121

Frequently Asked Questions

What is the IUPAC name of barium(2+);2,4,6-trinitrobenzene-1,3-diol?
The IUPAC name of barium(2+);2,4,6-trinitrobenzene-1,3-diol (CID 21116072) is barium(2+);2,4,6-trinitrobenzene-1,3-diol.
What is the SMILES notation for barium(2+);2,4,6-trinitrobenzene-1,3-diol?
The canonical SMILES for barium(2+);2,4,6-trinitrobenzene-1,3-diol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O.[Ba+2].
What is the InChIKey of barium(2+);2,4,6-trinitrobenzene-1,3-diol?
The InChIKey is ZACISHMWZUXBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O8.Ba/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2.
What are the key properties of barium(2+);2,4,6-trinitrobenzene-1,3-diol?
barium(2+);2,4,6-trinitrobenzene-1,3-diol has a molecular weight of 382.43 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2,4,6-trinitrobenzene-1,3-diol is sourced from PubChem (CID 21116072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).