2-(chloromethyl)pyridine-3-carboxylic acid

C7H6ClNO2 — CID 19829123

IUPAC2-(chloromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CCl
InChIInChI=1S/C7H6ClNO2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3H,4H2,(H,10,11)
InChIKeyROJADSGLQZMVDG-UHFFFAOYSA-N
MW171.58 g/mol
LogP1.52
Rot. Bonds2

About 2-(chloromethyl)pyridine-3-carboxylic acid

2-(chloromethyl)pyridine-3-carboxylic acid (PubChem CID 19829123) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is 2-(chloromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)pyridine-3-carboxylic acid
PubChem CID19829123
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Name2-(chloromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CCl
InChIInChI=1S/C7H6ClNO2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3H,4H2,(H,10,11)
InChIKeyROJADSGLQZMVDG-UHFFFAOYSA-N
XLogP1.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.58
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(aminooxymethyl)pyridine-3-carboxylic acid
CID 127018679
2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
2-(2-acetyloxyethyl)pyridine-3-carboxylic acid
CID 166055626
2-(2-anilino-2-oxoethyl)pyridine-3-carboxylic acid
CID 22307391
2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid
CID 163000699
2-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-3-carboxylic acid
CID 82187670
pyridine-2,3-dicarboxylic acid
CID 1066
2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]pyridine-3-carboxylic acid
CID 152590073
2-[2-(4-chloroanilino)-2-oxoethyl]pyridine-3-carboxylic acid
CID 71428500
2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198329
2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid
CID 114198370
2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198323

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(chloromethyl)pyridine-3-carboxylic acid (CID 19829123) is 2-(chloromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(chloromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(chloromethyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1CCl.
What is the InChIKey of 2-(chloromethyl)pyridine-3-carboxylic acid?
The InChIKey is ROJADSGLQZMVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3H,4H2,(H,10,11).
What are the key properties of 2-(chloromethyl)pyridine-3-carboxylic acid?
2-(chloromethyl)pyridine-3-carboxylic acid has a molecular weight of 171.58 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 19829123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).