methyl 4,6-dichloropyridine-3-carboxylate

C7H5Cl2NO2 — CID 2764083

IUPACmethyl 4,6-dichloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C7H5Cl2NO2/c1-12-7(11)4-3-10-6(9)2-5(4)8/h2-3H,1H3
InChIKeyJEJMDUMJSZTJTI-UHFFFAOYSA-N
MW206.03 g/mol
LogP2.17
Rot. Bonds1

About methyl 4,6-dichloropyridine-3-carboxylate

methyl 4,6-dichloropyridine-3-carboxylate (PubChem CID 2764083) has the molecular formula C7H5Cl2NO2 and a molecular weight of 206.03 g/mol. Its IUPAC name is methyl 4,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dichloropyridine-3-carboxylate
PubChem CID2764083
Molecular FormulaC7H5Cl2NO2
Molecular Weight206.03 g/mol
Exact Mass204.97
IUPAC Namemethyl 4,6-dichloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C7H5Cl2NO2/c1-12-7(11)4-3-10-6(9)2-5(4)8/h2-3H,1H3
InChIKeyJEJMDUMJSZTJTI-UHFFFAOYSA-N
XLogP2.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.03
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dichloropyridine-3-carboxylate?
The IUPAC name of methyl 4,6-dichloropyridine-3-carboxylate (CID 2764083) is methyl 4,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for methyl 4,6-dichloropyridine-3-carboxylate?
The canonical SMILES for methyl 4,6-dichloropyridine-3-carboxylate is COC(=O)c1cnc(Cl)cc1Cl.
What is the InChIKey of methyl 4,6-dichloropyridine-3-carboxylate?
The InChIKey is JEJMDUMJSZTJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-3-10-6(9)2-5(4)8/h2-3H,1H3.
What are the key properties of methyl 4,6-dichloropyridine-3-carboxylate?
methyl 4,6-dichloropyridine-3-carboxylate has a molecular weight of 206.03 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2764083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).