barium(2+);2-bromopropanoic acid;hydride

C3H7BaBrO2 — CID 173389157

IUPACbarium(2+);2-bromopropanoic acid;hydride
SMILESCC(Br)C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C3H5BrO2.Ba.2H/c1-2(4)3(5)6;;;/h2H,1H3,(H,5,6);;;/q;+2;2*-1
InChIKeyAUCHEHMJYCDLQO-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.70
Rot. Bonds1

About barium(2+);2-bromopropanoic acid;hydride

barium(2+);2-bromopropanoic acid;hydride (PubChem CID 173389157) has the molecular formula C3H7BaBrO2 and a molecular weight of 292.32 g/mol. Its IUPAC name is barium(2+);2-bromopropanoic acid;hydride.

Molecular Properties

Compound Namebarium(2+);2-bromopropanoic acid;hydride
PubChem CID173389157
Molecular FormulaC3H7BaBrO2
Molecular Weight292.32 g/mol
Exact Mass291.87
IUPAC Namebarium(2+);2-bromopropanoic acid;hydride
SMILESCC(Br)C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C3H5BrO2.Ba.2H/c1-2(4)3(5)6;;;/h2H,1H3,(H,5,6);;;/q;+2;2*-1
InChIKeyAUCHEHMJYCDLQO-UHFFFAOYSA-N
XLogP0.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromopropanoic acid
CID 642232
2-bromopropanoic acid;methoxymethane
CID 159963674
2-bromopropanoic acid;piperazine
CID 54600090
lithium;hydride;bis(2-methylpropanoic acid)
CID 175577602
(2R,4S)-2,4-dibromopentan-3-one
CID 7567036
2-bromopropanoic acid;pyrrole-2,5-dione
CID 131740615
2-methylpropanoic acid
CID 173073412
hydride;2-hydroxypropanoic acid;rubidium(1+)
CID 173047351
tridecasodium;hydride;pentakis(2-hydroxypropanoic acid)
CID 173456242
dilithium;hydride;2-hydroxypropanoic acid
CID 174731520
(2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid
CID 6933164
2-(1,2-dibromopropyl)propanedioic acid
CID 129017895

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-bromopropanoic acid;hydride?
The IUPAC name of barium(2+);2-bromopropanoic acid;hydride (CID 173389157) is barium(2+);2-bromopropanoic acid;hydride.
What is the SMILES notation for barium(2+);2-bromopropanoic acid;hydride?
The canonical SMILES for barium(2+);2-bromopropanoic acid;hydride is CC(Br)C(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);2-bromopropanoic acid;hydride?
The InChIKey is AUCHEHMJYCDLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO2.Ba.2H/c1-2(4)3(5)6;;;/h2H,1H3,(H,5,6);;;/q;+2;2*-1.
What are the key properties of barium(2+);2-bromopropanoic acid;hydride?
barium(2+);2-bromopropanoic acid;hydride has a molecular weight of 292.32 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-bromopropanoic acid;hydride is sourced from PubChem (CID 173389157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).