methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate

C8H7BrClNO2 — CID 21083280

IUPACmethyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CBr)nc1Cl
InChIInChI=1S/C8H7BrClNO2/c1-13-8(12)6-3-2-5(4-9)11-7(6)10/h2-3H,4H2,1H3
InChIKeyREXHALXHMOQLII-UHFFFAOYSA-N
MW264.51 g/mol
LogP2.42
Rot. Bonds2

About methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate

methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate (PubChem CID 21083280) has the molecular formula C8H7BrClNO2 and a molecular weight of 264.51 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate
PubChem CID21083280
Molecular FormulaC8H7BrClNO2
Molecular Weight264.51 g/mol
Exact Mass262.93
IUPAC Namemethyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CBr)nc1Cl
InChIInChI=1S/C8H7BrClNO2/c1-13-8(12)6-3-2-5(4-9)11-7(6)10/h2-3H,4H2,1H3
InChIKeyREXHALXHMOQLII-UHFFFAOYSA-N
XLogP2.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.51
LogP ≤ 52.42
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

methyl 2-chloro-6-(methylsulfonylmethyl)pyridine-3-carboxylate
CID 150679843
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate
CID 172624720
methyl 2-(bromomethyl)quinoline-7-carboxylate
CID 168980645
methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029052
methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
CID 23545489
2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride
CID 160688550
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 2,6-dichloro-5-methylpyridine-3-carboxylate
CID 14364375
methyl 2-chloro-5-ethyl-6-methylpyridine-3-carboxylate
CID 15228412

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate (CID 21083280) is methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate is COC(=O)c1ccc(CBr)nc1Cl.
What is the InChIKey of methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate?
The InChIKey is REXHALXHMOQLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNO2/c1-13-8(12)6-3-2-5(4-9)11-7(6)10/h2-3H,4H2,1H3.
What are the key properties of methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate?
methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate has a molecular weight of 264.51 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 21083280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).