(3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium

C12H15NO3P+ — CID 57312582

IUPAC(3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium
SMILESCO[P+](C)(O)c1cc(Cc2ccccc2)no1
InChIInChI=1S/C12H15NO3P/c1-15-17(2,14)12-9-11(13-16-12)8-10-6-4-3-5-7-10/h3-7,9,14H,8H2,1-2H3/q+1
InChIKeyWBIXQIMLCRPGOD-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.01
Rot. Bonds4

About (3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium

(3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium (PubChem CID 57312582) has the molecular formula C12H15NO3P+ and a molecular weight of 252.23 g/mol. Its IUPAC name is (3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium.

Molecular Properties

Compound Name(3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium
PubChem CID57312582
Molecular FormulaC12H15NO3P+
Molecular Weight252.23 g/mol
Exact Mass252.08
IUPAC Name(3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium
SMILESCO[P+](C)(O)c1cc(Cc2ccccc2)no1
InChIInChI=1S/C12H15NO3P/c1-15-17(2,14)12-9-11(13-16-12)8-10-6-4-3-5-7-10/h3-7,9,14H,8H2,1-2H3/q+1
InChIKeyWBIXQIMLCRPGOD-UHFFFAOYSA-N
XLogP2.01
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium?
The IUPAC name of (3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium (CID 57312582) is (3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium.
What is the SMILES notation for (3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium?
The canonical SMILES for (3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium is CO[P+](C)(O)c1cc(Cc2ccccc2)no1.
What is the InChIKey of (3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium?
The InChIKey is WBIXQIMLCRPGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3P/c1-15-17(2,14)12-9-11(13-16-12)8-10-6-4-3-5-7-10/h3-7,9,14H,8H2,1-2H3/q+1.
What are the key properties of (3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium?
(3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium has a molecular weight of 252.23 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-1,2-oxazol-5-yl)-hydroxy-methoxy-methylphosphanium is sourced from PubChem (CID 57312582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).