ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate

C9H8BrCl2NO2 — CID 46899908

IUPACethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc(Cl)c1CBr
InChIInChI=1S/C9H8BrCl2NO2/c1-2-15-9(14)5-3-7(11)13-8(12)6(5)4-10/h3H,2,4H2,1H3
InChIKeyBDUOJIQTMXHTOI-UHFFFAOYSA-N
MW312.98 g/mol
LogP3.46
Rot. Bonds3

About ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate

ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate (PubChem CID 46899908) has the molecular formula C9H8BrCl2NO2 and a molecular weight of 312.98 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
PubChem CID46899908
Molecular FormulaC9H8BrCl2NO2
Molecular Weight312.98 g/mol
Exact Mass310.91
IUPAC Nameethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc(Cl)c1CBr
InChIInChI=1S/C9H8BrCl2NO2/c1-2-15-9(14)5-3-7(11)13-8(12)6(5)4-10/h3H,2,4H2,1H3
InChIKeyBDUOJIQTMXHTOI-UHFFFAOYSA-N
XLogP3.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.98
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,6-dichloro-3-hydroxypyridine-4-carboxylate
CID 122705836
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate
CID 167658682
ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
CID 171012142
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
CID 22072823
ethyl 2-chloro-7-methylquinoline-4-carboxylate
CID 143772126
2,6-dichloro-3-ethylpyridine-4-carboxylic acid
CID 87771244
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667861
ethyl 5-chloro-2-methylpyrazolo[4,3-b]pyridine-7-carboxylate
CID 169206457

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate?
The IUPAC name of ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate (CID 46899908) is ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate is CCOC(=O)c1cc(Cl)nc(Cl)c1CBr.
What is the InChIKey of ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate?
The InChIKey is BDUOJIQTMXHTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2NO2/c1-2-15-9(14)5-3-7(11)13-8(12)6(5)4-10/h3H,2,4H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate?
ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate has a molecular weight of 312.98 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate is sourced from PubChem (CID 46899908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).