barium(2+);boric acid;carbonate

CH3BBaO6 — CID 175313768

IUPACbarium(2+);boric acid;carbonate
SMILESO=C([O-])[O-].OB(O)O.[Ba+2]
InChIInChI=1S/CH2O3.BH3O3.Ba/c2*2-1(3)4;/h(H2,2,3,4);2-4H;/q;;+2/p-2
InChIKeyKOEVBSWRLRUHAN-UHFFFAOYSA-L
MW259.17 g/mol
LogP-4.88
Rot. Bonds

About barium(2+);boric acid;carbonate

barium(2+);boric acid;carbonate (PubChem CID 175313768) has the molecular formula CH3BBaO6 and a molecular weight of 259.17 g/mol. Its IUPAC name is barium(2+);boric acid;carbonate.

Molecular Properties

Compound Namebarium(2+);boric acid;carbonate
PubChem CID175313768
Molecular FormulaCH3BBaO6
Molecular Weight259.17 g/mol
Exact Mass259.91
IUPAC Namebarium(2+);boric acid;carbonate
SMILESO=C([O-])[O-].OB(O)O.[Ba+2]
InChIInChI=1S/CH2O3.BH3O3.Ba/c2*2-1(3)4;/h(H2,2,3,4);2-4H;/q;;+2/p-2
InChIKeyKOEVBSWRLRUHAN-UHFFFAOYSA-L
XLogP-4.88
TPSA123.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 5-4.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

disodium;boric acid;carbonic acid;carbonate
CID 158571520
barium(2+);carbonate;chloride
CID 21197201
tris(barium(2+));dicarbonate;dichloride
CID 173439508
barium(2+);iron(2+);oxygen(2-);carbonate
CID 158757075
CID 71345932
CID 71345932
magnesium;barium(2+);carbonate;hydroxide
CID 21449529
disodium;boric acid;hydrogen carbonate;hydroxide
CID 160828512
bis(rhodium(3+));tricarbonate
CID 71471414
bis(gold(3+));tricarbonate
CID 56847861
hexadecasodium;octacarbonate
CID 141056250
plutonium dicarbonate
CID 22099017
sodium;barium(2+);cerium(3+);dicarbonate;difluoride
CID 173498505

Frequently Asked Questions

What is the IUPAC name of barium(2+);boric acid;carbonate?
The IUPAC name of barium(2+);boric acid;carbonate (CID 175313768) is barium(2+);boric acid;carbonate.
What is the SMILES notation for barium(2+);boric acid;carbonate?
The canonical SMILES for barium(2+);boric acid;carbonate is O=C([O-])[O-].OB(O)O.[Ba+2].
What is the InChIKey of barium(2+);boric acid;carbonate?
The InChIKey is KOEVBSWRLRUHAN-UHFFFAOYSA-L. The full InChI is InChI=1S/CH2O3.BH3O3.Ba/c2*2-1(3)4;/h(H2,2,3,4);2-4H;/q;;+2/p-2.
What are the key properties of barium(2+);boric acid;carbonate?
barium(2+);boric acid;carbonate has a molecular weight of 259.17 g/mol, XLogP of -4.88, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);boric acid;carbonate is sourced from PubChem (CID 175313768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).