(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid

C10H12NO4P — CID 3045053

IUPAC(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid
SMILESO=P(O)(O)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C10H12NO4P/c12-16(13,14)7-9-6-10(11-15-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,13,14)
InChIKeyFTLZZBIITBCWGS-UHFFFAOYSA-N
MW241.18 g/mol
LogP1.36
Rot. Bonds3

About (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid

(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid (PubChem CID 3045053) has the molecular formula C10H12NO4P and a molecular weight of 241.18 g/mol. Its IUPAC name is (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid.

Molecular Properties

Compound Name(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid
PubChem CID3045053
Molecular FormulaC10H12NO4P
Molecular Weight241.18 g/mol
Exact Mass241.05
IUPAC Name(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid
SMILESO=P(O)(O)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C10H12NO4P/c12-16(13,14)7-9-6-10(11-15-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,13,14)
InChIKeyFTLZZBIITBCWGS-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid?
The IUPAC name of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid (CID 3045053) is (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid.
What is the SMILES notation for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid?
The canonical SMILES for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid is O=P(O)(O)CC1CC(c2ccccc2)=NO1.
What is the InChIKey of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid?
The InChIKey is FTLZZBIITBCWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO4P/c12-16(13,14)7-9-6-10(11-15-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,13,14).
What are the key properties of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid?
(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid has a molecular weight of 241.18 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methylphosphonic acid is sourced from PubChem (CID 3045053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).