sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate

C11H8NNaO3 — CID 50909818

IUPACsodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate
SMILESO=C1OC(Cc2ccccc2)=N/C1=C/[O-].[Na+]
InChIInChI=1S/C11H9NO3.Na/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8;/h1-5,7,13H,6H2;/q;+1/p-1/b9-7+;
InChIKeyNPXVQIOSITVUNQ-BXTVWIJMSA-M
MW225.18 g/mol
LogP-2.61
Rot. Bonds2

About sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate

sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate (PubChem CID 50909818) has the molecular formula C11H8NNaO3 and a molecular weight of 225.18 g/mol. Its IUPAC name is sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate.

Molecular Properties

Compound Namesodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate
PubChem CID50909818
Molecular FormulaC11H8NNaO3
Molecular Weight225.18 g/mol
Exact Mass225.04
IUPAC Namesodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate
SMILESO=C1OC(Cc2ccccc2)=N/C1=C/[O-].[Na+]
InChIInChI=1S/C11H9NO3.Na/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8;/h1-5,7,13H,6H2;/q;+1/p-1/b9-7+;
InChIKeyNPXVQIOSITVUNQ-BXTVWIJMSA-M
XLogP-2.61
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate?
The IUPAC name of sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate (CID 50909818) is sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate.
What is the SMILES notation for sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate?
The canonical SMILES for sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate is O=C1OC(Cc2ccccc2)=N/C1=C/[O-].[Na+].
What is the InChIKey of sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate?
The InChIKey is NPXVQIOSITVUNQ-BXTVWIJMSA-M. The full InChI is InChI=1S/C11H9NO3.Na/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8;/h1-5,7,13H,6H2;/q;+1/p-1/b9-7+;.
What are the key properties of sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate?
sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate has a molecular weight of 225.18 g/mol, XLogP of -2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-(2-benzyl-5-oxo-1,3-oxazol-4-ylidene)methanolate is sourced from PubChem (CID 50909818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).