sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C10H6F2NNaO3 — CID 54594315

IUPACsodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C([O-])C1CC(c2c(F)cccc2F)=NO1.[Na+]
InChIInChI=1S/C10H7F2NO3.Na/c11-5-2-1-3-6(12)9(5)7-4-8(10(14)15)16-13-7;/h1-3,8H,4H2,(H,14,15);/q;+1/p-1
InChIKeyQRTQVHJZURYHES-UHFFFAOYSA-M
MW249.15 g/mol
LogP-2.79
Rot. Bonds2

About sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 54594315) has the molecular formula C10H6F2NNaO3 and a molecular weight of 249.15 g/mol. Its IUPAC name is sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namesodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID54594315
Molecular FormulaC10H6F2NNaO3
Molecular Weight249.15 g/mol
Exact Mass249.02
IUPAC Namesodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C([O-])C1CC(c2c(F)cccc2F)=NO1.[Na+]
InChIInChI=1S/C10H7F2NO3.Na/c11-5-2-1-3-6(12)9(5)7-4-8(10(14)15)16-13-7;/h1-3,8H,4H2,(H,14,15);/q;+1/p-1
InChIKeyQRTQVHJZURYHES-UHFFFAOYSA-M
XLogP-2.79
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 5-2.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 54594315) is sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is O=C([O-])C1CC(c2c(F)cccc2F)=NO1.[Na+].
What is the InChIKey of sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is QRTQVHJZURYHES-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7F2NO3.Na/c11-5-2-1-3-6(12)9(5)7-4-8(10(14)15)16-13-7;/h1-3,8H,4H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 249.15 g/mol, XLogP of -2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 54594315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).