(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid

C10H12NO4P — CID 3079439

IUPAC(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
SMILESO=P(O)(O)C1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C10H12NO4P/c12-16(13,14)10-7-9(11-15-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H2,12,13,14)
InChIKeyBWBGRMFFPIKFRF-UHFFFAOYSA-N
MW241.18 g/mol
LogP1.51
Rot. Bonds3

About (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid

(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid (PubChem CID 3079439) has the molecular formula C10H12NO4P and a molecular weight of 241.18 g/mol. Its IUPAC name is (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid.

Molecular Properties

Compound Name(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
PubChem CID3079439
Molecular FormulaC10H12NO4P
Molecular Weight241.18 g/mol
Exact Mass241.05
IUPAC Name(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
SMILESO=P(O)(O)C1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C10H12NO4P/c12-16(13,14)10-7-9(11-15-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H2,12,13,14)
InChIKeyBWBGRMFFPIKFRF-UHFFFAOYSA-N
XLogP1.51
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
The IUPAC name of (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid (CID 3079439) is (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid.
What is the SMILES notation for (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
The canonical SMILES for (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid is O=P(O)(O)C1CC(Cc2ccccc2)=NO1.
What is the InChIKey of (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
The InChIKey is BWBGRMFFPIKFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO4P/c12-16(13,14)10-7-9(11-15-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H2,12,13,14).
What are the key properties of (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid has a molecular weight of 241.18 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid is sourced from PubChem (CID 3079439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).