[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid

C9H9ClNO4P — CID 3079428

IUPAC[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid
SMILESO=P(O)(O)C1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C9H9ClNO4P/c10-7-3-1-6(2-4-7)8-5-9(15-11-8)16(12,13)14/h1-4,9H,5H2,(H2,12,13,14)
InChIKeyHEAIQAFJRPZXLW-UHFFFAOYSA-N
MW261.60 g/mol
LogP1.97
Rot. Bonds2

About [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid

[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid (PubChem CID 3079428) has the molecular formula C9H9ClNO4P and a molecular weight of 261.60 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid
PubChem CID3079428
Molecular FormulaC9H9ClNO4P
Molecular Weight261.60 g/mol
Exact Mass261.00
IUPAC Name[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid
SMILESO=P(O)(O)C1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C9H9ClNO4P/c10-7-3-1-6(2-4-7)8-5-9(15-11-8)16(12,13)14/h1-4,9H,5H2,(H2,12,13,14)
InChIKeyHEAIQAFJRPZXLW-UHFFFAOYSA-N
XLogP1.97
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.60
LogP ≤ 51.97
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-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid?
The IUPAC name of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid (CID 3079428) is [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid.
What is the SMILES notation for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid?
The canonical SMILES for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid is O=P(O)(O)C1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid?
The InChIKey is HEAIQAFJRPZXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClNO4P/c10-7-3-1-6(2-4-7)8-5-9(15-11-8)16(12,13)14/h1-4,9H,5H2,(H2,12,13,14).
What are the key properties of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid?
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid has a molecular weight of 261.60 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid is sourced from PubChem (CID 3079428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).