6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid

C9H10ClNO2 — CID 57099820

IUPAC6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid
SMILESCCc1cc(CCl)ncc1C(=O)O
InChIInChI=1S/C9H10ClNO2/c1-2-6-3-7(4-10)11-5-8(6)9(12)13/h3,5H,2,4H2,1H3,(H,12,13)
InChIKeyXVPCZRQGPNRXDO-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.08
Rot. Bonds3

About 6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid

6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid (PubChem CID 57099820) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid
PubChem CID57099820
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid
SMILESCCc1cc(CCl)ncc1C(=O)O
InChIInChI=1S/C9H10ClNO2/c1-2-6-3-7(4-10)11-5-8(6)9(12)13/h3,5H,2,4H2,1H3,(H,12,13)
InChIKeyXVPCZRQGPNRXDO-UHFFFAOYSA-N
XLogP2.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.08
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)-4-ethylpyridine-3-carboxylic acid?
The IUPAC name of 6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid (CID 57099820) is 6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid is CCc1cc(CCl)ncc1C(=O)O.
What is the InChIKey of 6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid?
The InChIKey is XVPCZRQGPNRXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-2-6-3-7(4-10)11-5-8(6)9(12)13/h3,5H,2,4H2,1H3,(H,12,13).
What are the key properties of 6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid?
6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid has a molecular weight of 199.64 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4-ethylpyridine-3-carboxylic acid is sourced from PubChem (CID 57099820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).