methyl 6-(bromomethyl)pyridine-3-carboxylate

C8H8BrNO2 — CID 12752237

IUPACmethyl 6-(bromomethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CBr)nc1
InChIInChI=1S/C8H8BrNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3
InChIKeyIRQSKJQDKUAART-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.76
Rot. Bonds2

About methyl 6-(bromomethyl)pyridine-3-carboxylate

methyl 6-(bromomethyl)pyridine-3-carboxylate (PubChem CID 12752237) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is methyl 6-(bromomethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)pyridine-3-carboxylate
PubChem CID12752237
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Namemethyl 6-(bromomethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CBr)nc1
InChIInChI=1S/C8H8BrNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3
InChIKeyIRQSKJQDKUAART-UHFFFAOYSA-N
XLogP1.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 6-(bromomethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)pyridine-3-carboxylate (CID 12752237) is methyl 6-(bromomethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)pyridine-3-carboxylate is COC(=O)c1ccc(CBr)nc1.
What is the InChIKey of methyl 6-(bromomethyl)pyridine-3-carboxylate?
The InChIKey is IRQSKJQDKUAART-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3.
What are the key properties of methyl 6-(bromomethyl)pyridine-3-carboxylate?
methyl 6-(bromomethyl)pyridine-3-carboxylate has a molecular weight of 230.06 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)pyridine-3-carboxylate is sourced from PubChem (CID 12752237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).