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

C9H8ClN2O4P — CID 155254162

IUPAC[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid
SMILESO=P(O)(O)Cc1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C9H8ClN2O4P/c10-7-3-1-2-6(4-7)9-12-11-8(16-9)5-17(13,14)15/h1-4H,5H2,(H2,13,14,15)
InChIKeyPFXANVQXEFOASH-UHFFFAOYSA-N
MW274.60 g/mol
LogP2.07
Rot. Bonds3

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

[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid (PubChem CID 155254162) has the molecular formula C9H8ClN2O4P and a molecular weight of 274.60 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid
PubChem CID155254162
Molecular FormulaC9H8ClN2O4P
Molecular Weight274.60 g/mol
Exact Mass273.99
IUPAC Name[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid
SMILESO=P(O)(O)Cc1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C9H8ClN2O4P/c10-7-3-1-2-6(4-7)9-12-11-8(16-9)5-17(13,14)15/h1-4H,5H2,(H2,13,14,15)
InChIKeyPFXANVQXEFOASH-UHFFFAOYSA-N
XLogP2.07
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.60
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 39347320
1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]propan-2-amine
CID 84700432
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 55039506
1-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol
CID 111336362
N-[3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]acetamide
CID 110652353
2,4-dichloro-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652386
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 22060846
3-bromo-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652371
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline
CID 110652399
2-bromo-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652370
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
CID 110652267

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid?
The IUPAC name of [5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid (CID 155254162) is [5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid.
What is the SMILES notation for [5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid?
The canonical SMILES for [5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid is O=P(O)(O)Cc1nnc(-c2cccc(Cl)c2)o1.
What is the InChIKey of [5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid?
The InChIKey is PFXANVQXEFOASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN2O4P/c10-7-3-1-2-6(4-7)9-12-11-8(16-9)5-17(13,14)15/h1-4H,5H2,(H2,13,14,15).
What are the key properties of [5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid?
[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid has a molecular weight of 274.60 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid is sourced from PubChem (CID 155254162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).