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

C7H7Cl3NO4P — CID 21805

IUPACdimethyl (3,5,6-trichloro-2-pyridinyl) phosphate
SMILESCOP(=O)(OC)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C7H7Cl3NO4P/c1-13-16(12,14-2)15-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
InChIKeyXCBOKUAJQWDYNI-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.82
Rot. Bonds4

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

dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate (PubChem CID 21805) has the molecular formula C7H7Cl3NO4P and a molecular weight of 306.47 g/mol. Its IUPAC name is dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate.

Molecular Properties

Compound Namedimethyl (3,5,6-trichloro-2-pyridinyl) phosphate
PubChem CID21805
Molecular FormulaC7H7Cl3NO4P
Molecular Weight306.47 g/mol
Exact Mass304.92
IUPAC Namedimethyl (3,5,6-trichloro-2-pyridinyl) phosphate
SMILESCOP(=O)(OC)Oc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C7H7Cl3NO4P/c1-13-16(12,14-2)15-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
InChIKeyXCBOKUAJQWDYNI-UHFFFAOYSA-N
XLogP3.82
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.82
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'}

Analyze dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate?
The IUPAC name of dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate (CID 21805) is dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate.
What is the SMILES notation for dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate?
The canonical SMILES for dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate is COP(=O)(OC)Oc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate?
The InChIKey is XCBOKUAJQWDYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl3NO4P/c1-13-16(12,14-2)15-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3.
What are the key properties of dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate?
dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate has a molecular weight of 306.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3,5,6-trichloro-2-pyridinyl) phosphate is sourced from PubChem (CID 21805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).