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

C10H11ClNO4P — CID 3079429

IUPAC[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid
SMILESO=P(O)(O)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C10H11ClNO4P/c11-8-3-1-7(2-4-8)10-5-9(16-12-10)6-17(13,14)15/h1-4,9H,5-6H2,(H2,13,14,15)
InChIKeyABTAVQXRNMOAIM-UHFFFAOYSA-N
MW275.63 g/mol
LogP2.01
Rot. Bonds3

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

[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid (PubChem CID 3079429) has the molecular formula C10H11ClNO4P and a molecular weight of 275.63 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid
PubChem CID3079429
Molecular FormulaC10H11ClNO4P
Molecular Weight275.63 g/mol
Exact Mass275.01
IUPAC Name[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid
SMILESO=P(O)(O)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C10H11ClNO4P/c11-8-3-1-7(2-4-8)10-5-9(16-12-10)6-17(13,14)15/h1-4,9H,5-6H2,(H2,13,14,15)
InChIKeyABTAVQXRNMOAIM-UHFFFAOYSA-N
XLogP2.01
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.63
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-Phenyl-2-isoxazoline-5-yl)phosphonic acid
CID 171639
Phosphonic acid, ((4,5-dihydro-3-phenyl-5-isoxazolyl)methyl)-
CID 3045053
Ethyl hydrogen (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonate
CID 3079422
Phosphonic acid, (3-(4-chlorophenyl)-4,5-dihydro-5-isoxazolyl)-
CID 3079428
5-(Chloromethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole
CID 64159867
[3-(3,4-dichlorophenyl)-5-phosphono-4H-1,2-oxazol-5-yl]phosphonic acid
CID 44450724
3-(4-Chlorophenyl)-5-(fluoromethyl)-4,5-dihydro-1,2-oxazole
CID 102340043
3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazole
CID 11557390
3-(4-Chlorophenyl)-5-cyclohexyl-4,5-dihydroisoxazole
CID 368750
5-Butyl-3-(4-chlorophenyl)-4,5-dihydroisoxazole
CID 368755
3-(4-Chlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole
CID 141321779
3-(4-Chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole
CID 16220596

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid?
The IUPAC name of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid (CID 3079429) is [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid.
What is the SMILES notation for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid?
The canonical SMILES for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid is O=P(O)(O)CC1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid?
The InChIKey is ABTAVQXRNMOAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClNO4P/c11-8-3-1-7(2-4-8)10-5-9(16-12-10)6-17(13,14)15/h1-4,9H,5-6H2,(H2,13,14,15).
What are the key properties of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid?
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylphosphonic acid has a molecular weight of 275.63 g/mol, XLogP of 2.01, 3 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]methylphosphonic acid is sourced from PubChem (CID 3079429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).