6-(chloromethyl)-3-methylpyridine-2-carboxylic acid

C8H8ClNO2 — CID 68753080

IUPAC6-(chloromethyl)-3-methylpyridine-2-carboxylic acid
SMILESCc1ccc(CCl)nc1C(=O)O
InChIInChI=1S/C8H8ClNO2/c1-5-2-3-6(4-9)10-7(5)8(11)12/h2-3H,4H2,1H3,(H,11,12)
InChIKeyUFMJQKHDGVKWCC-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.83
Rot. Bonds2

About 6-(chloromethyl)-3-methylpyridine-2-carboxylic acid

6-(chloromethyl)-3-methylpyridine-2-carboxylic acid (PubChem CID 68753080) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 6-(chloromethyl)-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(chloromethyl)-3-methylpyridine-2-carboxylic acid
PubChem CID68753080
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name6-(chloromethyl)-3-methylpyridine-2-carboxylic acid
SMILESCc1ccc(CCl)nc1C(=O)O
InChIInChI=1S/C8H8ClNO2/c1-5-2-3-6(4-9)10-7(5)8(11)12/h2-3H,4H2,1H3,(H,11,12)
InChIKeyUFMJQKHDGVKWCC-UHFFFAOYSA-N
XLogP1.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(chloromethyl)-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 6-(chloromethyl)-3-methylpyridine-2-carboxylic acid (CID 68753080) is 6-(chloromethyl)-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-(chloromethyl)-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 6-(chloromethyl)-3-methylpyridine-2-carboxylic acid is Cc1ccc(CCl)nc1C(=O)O.
What is the InChIKey of 6-(chloromethyl)-3-methylpyridine-2-carboxylic acid?
The InChIKey is UFMJQKHDGVKWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-5-2-3-6(4-9)10-7(5)8(11)12/h2-3H,4H2,1H3,(H,11,12).
What are the key properties of 6-(chloromethyl)-3-methylpyridine-2-carboxylic acid?
6-(chloromethyl)-3-methylpyridine-2-carboxylic acid has a molecular weight of 185.61 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 68753080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).