methyl 6-(chloromethyl)pyridine-3-carboxylate

C8H8ClNO2 — CID 15331516

IUPACmethyl 6-(chloromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CCl)nc1
InChIInChI=1S/C8H8ClNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3
InChIKeyUAYKHVMBFFBZFI-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.61
Rot. Bonds2

About methyl 6-(chloromethyl)pyridine-3-carboxylate

methyl 6-(chloromethyl)pyridine-3-carboxylate (PubChem CID 15331516) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is methyl 6-(chloromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(chloromethyl)pyridine-3-carboxylate
PubChem CID15331516
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Namemethyl 6-(chloromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CCl)nc1
InChIInChI=1S/C8H8ClNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3
InChIKeyUAYKHVMBFFBZFI-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'}

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Related Compounds

ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid
CID 162171346
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015
methyl 6-(3-chloroprop-1-enyl)pyridine-3-carboxylate
CID 169477730
methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate
CID 107746223
methyl 6-(pyridin-2-ylmethoxymethyl)pyridine-3-carboxylate
CID 83214326
methyl 6-[(2-methylprop-2-enylamino)methyl]pyridine-3-carboxylate
CID 114616881
methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate
CID 82715949
methyl 6-[(1,2-oxazol-3-ylmethylamino)methyl]pyridine-3-carboxylate
CID 81170020
methyl 6-[[(2-hydroxy-3-methylbutyl)amino]methyl]pyridine-3-carboxylate
CID 113492195
methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate
CID 115359742

Frequently Asked Questions

What is the IUPAC name of methyl 6-(chloromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(chloromethyl)pyridine-3-carboxylate (CID 15331516) is methyl 6-(chloromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(chloromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(chloromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(CCl)nc1.
What is the InChIKey of methyl 6-(chloromethyl)pyridine-3-carboxylate?
The InChIKey is UAYKHVMBFFBZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3.
What are the key properties of methyl 6-(chloromethyl)pyridine-3-carboxylate?
methyl 6-(chloromethyl)pyridine-3-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-3-carboxylate is sourced from PubChem (CID 15331516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).