methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate

C9H10ClNO2 — CID 130047178

IUPACmethyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(C)c(CCl)cn1
InChIInChI=1S/C9H10ClNO2/c1-6-3-8(9(12)13-2)11-5-7(6)4-10/h3,5H,4H2,1-2H3
InChIKeyOVFYQBSGSWDXBB-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.92
Rot. Bonds2

About methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate

methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate (PubChem CID 130047178) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate
PubChem CID130047178
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Namemethyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(C)c(CCl)cn1
InChIInChI=1S/C9H10ClNO2/c1-6-3-8(9(12)13-2)11-5-7(6)4-10/h3,5H,4H2,1-2H3
InChIKeyOVFYQBSGSWDXBB-UHFFFAOYSA-N
XLogP1.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate (CID 130047178) is methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate is COC(=O)c1cc(C)c(CCl)cn1.
What is the InChIKey of methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate?
The InChIKey is OVFYQBSGSWDXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6-3-8(9(12)13-2)11-5-7(6)4-10/h3,5H,4H2,1-2H3.
What are the key properties of methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate?
methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate has a molecular weight of 199.64 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chloromethyl)-4-methylpyridine-2-carboxylate is sourced from PubChem (CID 130047178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).