methyl 6-(chloromethyl)pyridine-2-carboxylate

C8H8ClNO2 — CID 53404482

IUPACmethyl 6-(chloromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CCl)n1
InChIInChI=1S/C8H8ClNO2/c1-12-8(11)7-4-2-3-6(5-9)10-7/h2-4H,5H2,1H3
InChIKeyGJPCYWXDNLDHAT-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.61
Rot. Bonds2

About methyl 6-(chloromethyl)pyridine-2-carboxylate

methyl 6-(chloromethyl)pyridine-2-carboxylate (PubChem CID 53404482) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is methyl 6-(chloromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(chloromethyl)pyridine-2-carboxylate
PubChem CID53404482
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Namemethyl 6-(chloromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CCl)n1
InChIInChI=1S/C8H8ClNO2/c1-12-8(11)7-4-2-3-6(5-9)10-7/h2-4H,5H2,1H3
InChIKeyGJPCYWXDNLDHAT-UHFFFAOYSA-N
XLogP1.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 6-(chloromethyl)pyridine-2-carboxylate 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 methyl 6-(chloromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(chloromethyl)pyridine-2-carboxylate (CID 53404482) is methyl 6-(chloromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(chloromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(chloromethyl)pyridine-2-carboxylate is COC(=O)c1cccc(CCl)n1.
What is the InChIKey of methyl 6-(chloromethyl)pyridine-2-carboxylate?
The InChIKey is GJPCYWXDNLDHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-12-8(11)7-4-2-3-6(5-9)10-7/h2-4H,5H2,1H3.
What are the key properties of methyl 6-(chloromethyl)pyridine-2-carboxylate?
methyl 6-(chloromethyl)pyridine-2-carboxylate has a molecular weight of 185.61 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(chloromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 53404482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).