6-Bromomethyl-2-chloronicotinic acid methyl ester

HCID 21083280

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc(CBr)nc1Cl
InChIKey: REXHALXHMOQLII-UHFFFAOYSA-N
Molecular formula: C8H7BrClNO2
Average molar mass: 264.5 g/mol

Names & identifiers

Preferred name: 6-Bromomethyl-2-chloronicotinic acid methyl ester
IUPAC: methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate

Names & synonyms

SCHEMBL1615045REXHALXHMOQLII-UHFFFAOYSA-Nmethyl 6-bromomethyl-2-chloronicotinateDB-2094576-Bromomethyl-2-chloronicotinic acid methyl ester384831-54-3

Database identifiers

PubChem CID: 21083280

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 191

Related reactions

8 records

New reaction record

HRID 937871As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1500671As reactantuspto-grants-2015_12

HRID 1500672As reactantuspto-grants-2015_12

HRID 1551674As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 2063973As reactantuspto-grants-2012_10

HRID 2063974As reactantuspto-grants-2012_10

HRID 2076155As reactantuspto-grants-2011_04

HRID 2076156As reactantuspto-grants-2011_04

Compound notes

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