calcium 2-bromopropanedioate

C3HBrCaO4 — CID 153352123

IUPACcalcium 2-bromopropanedioate
SMILESO=C([O-])C(Br)C(=O)[O-].[Ca+2]
InChIInChI=1S/C3H3BrO4.Ca/c4-1(2(5)6)3(7)8;/h1H,(H,5,6)(H,7,8);/q;+2/p-2
InChIKeyBNBZSDHDLGTUFU-UHFFFAOYSA-L
MW221.02 g/mol
LogP-3.13
Rot. Bonds2

About calcium 2-bromopropanedioate

calcium 2-bromopropanedioate (PubChem CID 153352123) has the molecular formula C3HBrCaO4 and a molecular weight of 221.02 g/mol. Its IUPAC name is calcium 2-bromopropanedioate.

Molecular Properties

Compound Namecalcium 2-bromopropanedioate
PubChem CID153352123
Molecular FormulaC3HBrCaO4
Molecular Weight221.02 g/mol
Exact Mass219.87
IUPAC Namecalcium 2-bromopropanedioate
SMILESO=C([O-])C(Br)C(=O)[O-].[Ca+2]
InChIInChI=1S/C3H3BrO4.Ca/c4-1(2(5)6)3(7)8;/h1H,(H,5,6)(H,7,8);/q;+2/p-2
InChIKeyBNBZSDHDLGTUFU-UHFFFAOYSA-L
XLogP-3.13
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.02
LogP ≤ 5-3.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2,3-dibromobutanedioate
CID 6992600
(2R)-2-bromo-2-chloroacetate
CID 11904280
calcium bis(2,2-dichloroacetate)
CID 56953502
calcium bis(2-methylpropanoate)
CID 102602609
dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
CID 159194146
calcium;carbonic acid;2,3-dihydroxybutanedioate
CID 158616443
calcium;2,3-dihydroxybutanedioate;hydrate
CID 161409159
tris(2-hydroxypropanoate);zirconium(3+)
CID 3048680
calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 54675058
dicalcium;2-hydroxypropanoate;carbonate
CID 19973760
calcium;2-hydroxypropanoate;trihydrate
CID 23621454
calcium bis(2-iodopropanoate)
CID 88606274

Frequently Asked Questions

What is the IUPAC name of calcium 2-bromopropanedioate?
The IUPAC name of calcium 2-bromopropanedioate (CID 153352123) is calcium 2-bromopropanedioate.
What is the SMILES notation for calcium 2-bromopropanedioate?
The canonical SMILES for calcium 2-bromopropanedioate is O=C([O-])C(Br)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2-bromopropanedioate?
The InChIKey is BNBZSDHDLGTUFU-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H3BrO4.Ca/c4-1(2(5)6)3(7)8;/h1H,(H,5,6)(H,7,8);/q;+2/p-2.
What are the key properties of calcium 2-bromopropanedioate?
calcium 2-bromopropanedioate has a molecular weight of 221.02 g/mol, XLogP of -3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-bromopropanedioate is sourced from PubChem (CID 153352123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).