ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride

C9H11Cl2NO2 — CID 70071930

IUPACethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cncc(CCl)c1.Cl
InChIInChI=1S/C9H10ClNO2.ClH/c1-2-13-9(12)8-3-7(4-10)5-11-6-8;/h3,5-6H,2,4H2,1H3;1H
InChIKeyJGXPYVRSKILRJN-UHFFFAOYSA-N
MW236.10 g/mol
LogP2.42
Rot. Bonds3

About ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride

ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride (PubChem CID 70071930) has the molecular formula C9H11Cl2NO2 and a molecular weight of 236.10 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
PubChem CID70071930
Molecular FormulaC9H11Cl2NO2
Molecular Weight236.10 g/mol
Exact Mass235.02
IUPAC Nameethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cncc(CCl)c1.Cl
InChIInChI=1S/C9H10ClNO2.ClH/c1-2-13-9(12)8-3-7(4-10)5-11-6-8;/h3,5-6H,2,4H2,1H3;1H
InChIKeyJGXPYVRSKILRJN-UHFFFAOYSA-N
XLogP2.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 52.42
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

ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
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CID 178133501
ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]pyridine-3-carboxylate
CID 59384245
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride
CID 131722506
ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate
CID 123673356
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
ethyl 5-(tert-butylamino)pyridine-3-carboxylate
CID 82535159
ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789
ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate
CID 100926868

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride (CID 70071930) is ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride is CCOC(=O)c1cncc(CCl)c1.Cl.
What is the InChIKey of ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride?
The InChIKey is JGXPYVRSKILRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2.ClH/c1-2-13-9(12)8-3-7(4-10)5-11-6-8;/h3,5-6H,2,4H2,1H3;1H.
What are the key properties of ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride?
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride has a molecular weight of 236.10 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 70071930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).