pyridine;2,2,2-trichloroethyl dihydrogen phosphate

C7H9Cl3NO4P — CID 21435934

IUPACpyridine;2,2,2-trichloroethyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)(Cl)Cl.c1ccncc1
InChIInChI=1S/C5H5N.C2H4Cl3O4P/c1-2-4-6-5-3-1;3-2(4,5)1-9-10(6,7)8/h1-5H;1H2,(H2,6,7,8)
InChIKeyFGOGYEIAIATJMV-UHFFFAOYSA-N
MW308.49 g/mol
LogP2.55
Rot. Bonds2

About pyridine;2,2,2-trichloroethyl dihydrogen phosphate

pyridine;2,2,2-trichloroethyl dihydrogen phosphate (PubChem CID 21435934) has the molecular formula C7H9Cl3NO4P and a molecular weight of 308.49 g/mol. Its IUPAC name is pyridine;2,2,2-trichloroethyl dihydrogen phosphate.

Molecular Properties

Compound Namepyridine;2,2,2-trichloroethyl dihydrogen phosphate
PubChem CID21435934
Molecular FormulaC7H9Cl3NO4P
Molecular Weight308.49 g/mol
Exact Mass306.93
IUPAC Namepyridine;2,2,2-trichloroethyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)(Cl)Cl.c1ccncc1
InChIInChI=1S/C5H5N.C2H4Cl3O4P/c1-2-4-6-5-3-1;3-2(4,5)1-9-10(6,7)8/h1-5H;1H2,(H2,6,7,8)
InChIKeyFGOGYEIAIATJMV-UHFFFAOYSA-N
XLogP2.55
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridine;2,2,2-trichloroethyl dihydrogen phosphate?
The IUPAC name of pyridine;2,2,2-trichloroethyl dihydrogen phosphate (CID 21435934) is pyridine;2,2,2-trichloroethyl dihydrogen phosphate.
What is the SMILES notation for pyridine;2,2,2-trichloroethyl dihydrogen phosphate?
The canonical SMILES for pyridine;2,2,2-trichloroethyl dihydrogen phosphate is O=P(O)(O)OCC(Cl)(Cl)Cl.c1ccncc1.
What is the InChIKey of pyridine;2,2,2-trichloroethyl dihydrogen phosphate?
The InChIKey is FGOGYEIAIATJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C2H4Cl3O4P/c1-2-4-6-5-3-1;3-2(4,5)1-9-10(6,7)8/h1-5H;1H2,(H2,6,7,8).
What are the key properties of pyridine;2,2,2-trichloroethyl dihydrogen phosphate?
pyridine;2,2,2-trichloroethyl dihydrogen phosphate has a molecular weight of 308.49 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine;2,2,2-trichloroethyl dihydrogen phosphate is sourced from PubChem (CID 21435934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).