methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate

C7H6Cl2NO2P — CID 178139043

IUPACmethyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(P)c1Cl
InChIInChI=1S/C7H6Cl2NO2P/c1-12-7(11)3-2-10-6(9)5(13)4(3)8/h2H,13H2,1H3
InChIKeyCGGKWJGLVCQSRV-UHFFFAOYSA-N
MW238.01 g/mol
LogP1.68
Rot. Bonds1

About methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate

methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate (PubChem CID 178139043) has the molecular formula C7H6Cl2NO2P and a molecular weight of 238.01 g/mol. Its IUPAC name is methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate
PubChem CID178139043
Molecular FormulaC7H6Cl2NO2P
Molecular Weight238.01 g/mol
Exact Mass236.95
IUPAC Namemethyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(P)c1Cl
InChIInChI=1S/C7H6Cl2NO2P/c1-12-7(11)3-2-10-6(9)5(13)4(3)8/h2H,13H2,1H3
InChIKeyCGGKWJGLVCQSRV-UHFFFAOYSA-N
XLogP1.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.01
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate?
The IUPAC name of methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate (CID 178139043) is methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate?
The canonical SMILES for methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(P)c1Cl.
What is the InChIKey of methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate?
The InChIKey is CGGKWJGLVCQSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2NO2P/c1-12-7(11)3-2-10-6(9)5(13)4(3)8/h2H,13H2,1H3.
What are the key properties of methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate?
methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate has a molecular weight of 238.01 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate is sourced from PubChem (CID 178139043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).