methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate

C8H8ClNO3 — CID 57442171

IUPACmethyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C)c1Cl
InChIInChI=1S/C8H8ClNO3/c1-10-6(11)4-3-5(7(10)9)8(12)13-2/h3-4H,1-2H3
InChIKeyAIFMMWUXXYXRAO-UHFFFAOYSA-N
MW201.61 g/mol
LogP0.83
Rot. Bonds1

About methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate

methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 57442171) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate
PubChem CID57442171
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Namemethyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C)c1Cl
InChIInChI=1S/C8H8ClNO3/c1-10-6(11)4-3-5(7(10)9)8(12)13-2/h3-4H,1-2H3
InChIKeyAIFMMWUXXYXRAO-UHFFFAOYSA-N
XLogP0.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate (CID 57442171) is methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(C)c1Cl.
What is the InChIKey of methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is AIFMMWUXXYXRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c1-10-6(11)4-3-5(7(10)9)8(12)13-2/h3-4H,1-2H3.
What are the key properties of methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate?
methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 201.61 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 57442171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).