azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate

C11H17N2O3P — CID 3079423

IUPACazanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate
SMILESCP(=O)([O-])C1CC(Cc2ccccc2)=NO1.[NH4+]
InChIInChI=1S/C11H14NO3P.H3N/c1-16(13,14)11-8-10(12-15-11)7-9-5-3-2-4-6-9;/h2-6,11H,7-8H2,1H3,(H,13,14);1H3
InChIKeyKQTFLALDINBKHH-UHFFFAOYSA-N
MW256.24 g/mol
LogP1.98
Rot. Bonds3

About azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate

azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate (PubChem CID 3079423) has the molecular formula C11H17N2O3P and a molecular weight of 256.24 g/mol. Its IUPAC name is azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate.

Molecular Properties

Compound Nameazanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate
PubChem CID3079423
Molecular FormulaC11H17N2O3P
Molecular Weight256.24 g/mol
Exact Mass256.10
IUPAC Nameazanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate
SMILESCP(=O)([O-])C1CC(Cc2ccccc2)=NO1.[NH4+]
InChIInChI=1S/C11H14NO3P.H3N/c1-16(13,14)11-8-10(12-15-11)7-9-5-3-2-4-6-9;/h2-6,11H,7-8H2,1H3,(H,13,14);1H3
InChIKeyKQTFLALDINBKHH-UHFFFAOYSA-N
XLogP1.98
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 51.98
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 azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate?
The IUPAC name of azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate (CID 3079423) is azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate.
What is the SMILES notation for azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate?
The canonical SMILES for azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate is CP(=O)([O-])C1CC(Cc2ccccc2)=NO1.[NH4+].
What is the InChIKey of azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate?
The InChIKey is KQTFLALDINBKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO3P.H3N/c1-16(13,14)11-8-10(12-15-11)7-9-5-3-2-4-6-9;/h2-6,11H,7-8H2,1H3,(H,13,14);1H3.
What are the key properties of azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate?
azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate has a molecular weight of 256.24 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-methylphosphinate is sourced from PubChem (CID 3079423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).