diethyl (3,5,6-trichloro-2-pyridinyl) phosphate

C9H11Cl3NO4P — CID 21804

IUPACdiethyl (3,5,6-trichloro-2-pyridinyl) phosphate
SMILESCCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
InChIKeyOTMOUPHCTWPNSL-UHFFFAOYSA-N
MW334.52 g/mol
LogP4.60
Rot. Bonds6

About diethyl (3,5,6-trichloro-2-pyridinyl) phosphate

diethyl (3,5,6-trichloro-2-pyridinyl) phosphate (PubChem CID 21804) has the molecular formula C9H11Cl3NO4P and a molecular weight of 334.52 g/mol. Its IUPAC name is diethyl (3,5,6-trichloro-2-pyridinyl) phosphate.

Molecular Properties

Compound Namediethyl (3,5,6-trichloro-2-pyridinyl) phosphate
PubChem CID21804
Molecular FormulaC9H11Cl3NO4P
Molecular Weight334.52 g/mol
Exact Mass332.95
IUPAC Namediethyl (3,5,6-trichloro-2-pyridinyl) phosphate
SMILESCCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
InChIKeyOTMOUPHCTWPNSL-UHFFFAOYSA-N
XLogP4.60
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3,5,6-trichloro-2-pyridinyl) phosphate?
The IUPAC name of diethyl (3,5,6-trichloro-2-pyridinyl) phosphate (CID 21804) is diethyl (3,5,6-trichloro-2-pyridinyl) phosphate.
What is the SMILES notation for diethyl (3,5,6-trichloro-2-pyridinyl) phosphate?
The canonical SMILES for diethyl (3,5,6-trichloro-2-pyridinyl) phosphate is CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of diethyl (3,5,6-trichloro-2-pyridinyl) phosphate?
The InChIKey is OTMOUPHCTWPNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3.
What are the key properties of diethyl (3,5,6-trichloro-2-pyridinyl) phosphate?
diethyl (3,5,6-trichloro-2-pyridinyl) phosphate has a molecular weight of 334.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3,5,6-trichloro-2-pyridinyl) phosphate is sourced from PubChem (CID 21804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).