barium(2+);benzene-1,3,5-tricarboxylic acid;hydride

C9H8BaO6 — CID 174613622

IUPACbarium(2+);benzene-1,3,5-tricarboxylic acid;hydride
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.[Ba+2].[H-].[H-]
InChIInChI=1S/C9H6O6.Ba.2H/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);;;/q;+2;2*-1
InChIKeyVIOZZZKNESAHJA-UHFFFAOYSA-N
MW349.49 g/mol
LogP0.63
Rot. Bonds3

About barium(2+);benzene-1,3,5-tricarboxylic acid;hydride

barium(2+);benzene-1,3,5-tricarboxylic acid;hydride (PubChem CID 174613622) has the molecular formula C9H8BaO6 and a molecular weight of 349.49 g/mol. Its IUPAC name is barium(2+);benzene-1,3,5-tricarboxylic acid;hydride.

Molecular Properties

Compound Namebarium(2+);benzene-1,3,5-tricarboxylic acid;hydride
PubChem CID174613622
Molecular FormulaC9H8BaO6
Molecular Weight349.49 g/mol
Exact Mass349.94
IUPAC Namebarium(2+);benzene-1,3,5-tricarboxylic acid;hydride
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.[Ba+2].[H-].[H-]
InChIInChI=1S/C9H6O6.Ba.2H/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);;;/q;+2;2*-1
InChIKeyVIOZZZKNESAHJA-UHFFFAOYSA-N
XLogP0.63
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
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disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
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Frequently Asked Questions

What is the IUPAC name of barium(2+);benzene-1,3,5-tricarboxylic acid;hydride?
The IUPAC name of barium(2+);benzene-1,3,5-tricarboxylic acid;hydride (CID 174613622) is barium(2+);benzene-1,3,5-tricarboxylic acid;hydride.
What is the SMILES notation for barium(2+);benzene-1,3,5-tricarboxylic acid;hydride?
The canonical SMILES for barium(2+);benzene-1,3,5-tricarboxylic acid;hydride is O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);benzene-1,3,5-tricarboxylic acid;hydride?
The InChIKey is VIOZZZKNESAHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.Ba.2H/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);;;/q;+2;2*-1.
What are the key properties of barium(2+);benzene-1,3,5-tricarboxylic acid;hydride?
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride has a molecular weight of 349.49 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);benzene-1,3,5-tricarboxylic acid;hydride is sourced from PubChem (CID 174613622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).