barium(2+);oxirane-2,3-dicarboxylate

C4H2BaO5 — CID 171036812

IUPACbarium(2+);oxirane-2,3-dicarboxylate
SMILESO=C([O-])C1OC1C(=O)[O-].[Ba+2]
InChIInChI=1S/C4H4O5.Ba/c5-3(6)1-2(9-1)4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2
InChIKeyOCTAFAUQSARSPC-UHFFFAOYSA-L
MW267.38 g/mol
LogP-4.13
Rot. Bonds2

About barium(2+);oxirane-2,3-dicarboxylate

barium(2+);oxirane-2,3-dicarboxylate (PubChem CID 171036812) has the molecular formula C4H2BaO5 and a molecular weight of 267.38 g/mol. Its IUPAC name is barium(2+);oxirane-2,3-dicarboxylate.

Molecular Properties

Compound Namebarium(2+);oxirane-2,3-dicarboxylate
PubChem CID171036812
Molecular FormulaC4H2BaO5
Molecular Weight267.38 g/mol
Exact Mass267.90
IUPAC Namebarium(2+);oxirane-2,3-dicarboxylate
SMILESO=C([O-])C1OC1C(=O)[O-].[Ba+2]
InChIInChI=1S/C4H4O5.Ba/c5-3(6)1-2(9-1)4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2
InChIKeyOCTAFAUQSARSPC-UHFFFAOYSA-L
XLogP-4.13
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 5-4.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

disodium;(2S,3S)-oxirane-2,3-dicarboxylate
CID 100992139
calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)
CID 88800397
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511
(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 7140379
2-azaniumylethylazanium;3,4,5-tricarboxyoxolane-2-carboxylate
CID 158189516
sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 23664051
sodium (2R,3R)-3-phenyloxirane-2-carboxylate
CID 23681615
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
CID 173010882
CID 173010882
oxirane-2,3-dicarboxylic acid;palladium
CID 176654589
potassium (2S,3S)-oxirane-2,3-dicarboxylic acid
CID 10197893

Frequently Asked Questions

What is the IUPAC name of barium(2+);oxirane-2,3-dicarboxylate?
The IUPAC name of barium(2+);oxirane-2,3-dicarboxylate (CID 171036812) is barium(2+);oxirane-2,3-dicarboxylate.
What is the SMILES notation for barium(2+);oxirane-2,3-dicarboxylate?
The canonical SMILES for barium(2+);oxirane-2,3-dicarboxylate is O=C([O-])C1OC1C(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);oxirane-2,3-dicarboxylate?
The InChIKey is OCTAFAUQSARSPC-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H4O5.Ba/c5-3(6)1-2(9-1)4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2.
What are the key properties of barium(2+);oxirane-2,3-dicarboxylate?
barium(2+);oxirane-2,3-dicarboxylate has a molecular weight of 267.38 g/mol, XLogP of -4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);oxirane-2,3-dicarboxylate is sourced from PubChem (CID 171036812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).