sodium 4-bromo-1,3-oxazole-2-carboxylate

C4HBrNNaO3 — CID 170911819

IUPACsodium 4-bromo-1,3-oxazole-2-carboxylate
SMILESO=C([O-])c1nc(Br)co1.[Na+]
InChIInChI=1S/C4H2BrNO3.Na/c5-2-1-9-3(6-2)4(7)8;/h1H,(H,7,8);/q;+1/p-1
InChIKeyNKKGFNODTGFCOD-UHFFFAOYSA-M
MW213.95 g/mol
LogP-3.20
Rot. Bonds1

About sodium 4-bromo-1,3-oxazole-2-carboxylate

sodium 4-bromo-1,3-oxazole-2-carboxylate (PubChem CID 170911819) has the molecular formula C4HBrNNaO3 and a molecular weight of 213.95 g/mol. Its IUPAC name is sodium 4-bromo-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Namesodium 4-bromo-1,3-oxazole-2-carboxylate
PubChem CID170911819
Molecular FormulaC4HBrNNaO3
Molecular Weight213.95 g/mol
Exact Mass212.90
IUPAC Namesodium 4-bromo-1,3-oxazole-2-carboxylate
SMILESO=C([O-])c1nc(Br)co1.[Na+]
InChIInChI=1S/C4H2BrNO3.Na/c5-2-1-9-3(6-2)4(7)8;/h1H,(H,7,8);/q;+1/p-1
InChIKeyNKKGFNODTGFCOD-UHFFFAOYSA-M
XLogP-3.20
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.95
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 4-bromo-1,3-oxazole-2-carboxylate?
The IUPAC name of sodium 4-bromo-1,3-oxazole-2-carboxylate (CID 170911819) is sodium 4-bromo-1,3-oxazole-2-carboxylate.
What is the SMILES notation for sodium 4-bromo-1,3-oxazole-2-carboxylate?
The canonical SMILES for sodium 4-bromo-1,3-oxazole-2-carboxylate is O=C([O-])c1nc(Br)co1.[Na+].
What is the InChIKey of sodium 4-bromo-1,3-oxazole-2-carboxylate?
The InChIKey is NKKGFNODTGFCOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H2BrNO3.Na/c5-2-1-9-3(6-2)4(7)8;/h1H,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 4-bromo-1,3-oxazole-2-carboxylate?
sodium 4-bromo-1,3-oxazole-2-carboxylate has a molecular weight of 213.95 g/mol, XLogP of -3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-bromo-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 170911819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).