barium(2+) benzoate

C7H5BaO2+ — CID 22608800

IUPACbarium(2+) benzoate
SMILESO=C([O-])c1ccccc1.[Ba+2]
InChIInChI=1S/C7H6O2.Ba/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+2/p-1
InChIKeyNPXGKOYIKRIMEH-UHFFFAOYSA-M
MW258.44 g/mol
LogP-0.33
Rot. Bonds1

About barium(2+) benzoate

barium(2+) benzoate (PubChem CID 22608800) has the molecular formula C7H5BaO2+ and a molecular weight of 258.44 g/mol. Its IUPAC name is barium(2+) benzoate.

Molecular Properties

Compound Namebarium(2+) benzoate
PubChem CID22608800
Molecular FormulaC7H5BaO2+
Molecular Weight258.44 g/mol
Exact Mass258.93
IUPAC Namebarium(2+) benzoate
SMILESO=C([O-])c1ccccc1.[Ba+2]
InChIInChI=1S/C7H6O2.Ba/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+2/p-1
InChIKeyNPXGKOYIKRIMEH-UHFFFAOYSA-M
XLogP-0.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
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CID 18679092
copper tribenzoate
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ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
azanium benzoate
CID 15830
triazanium;tribenzoate
CID 161450646
cadmium benzoate
CID 170839001

Frequently Asked Questions

What is the IUPAC name of barium(2+) benzoate?
The IUPAC name of barium(2+) benzoate (CID 22608800) is barium(2+) benzoate.
What is the SMILES notation for barium(2+) benzoate?
The canonical SMILES for barium(2+) benzoate is O=C([O-])c1ccccc1.[Ba+2].
What is the InChIKey of barium(2+) benzoate?
The InChIKey is NPXGKOYIKRIMEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.Ba/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+2/p-1.
What are the key properties of barium(2+) benzoate?
barium(2+) benzoate has a molecular weight of 258.44 g/mol, XLogP of -0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+) benzoate is sourced from PubChem (CID 22608800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).