methyl 6-bromo-2-methylpyridine-3-carboxylate

C8H8BrNO2 — CID 71691566

IUPACmethyl 6-bromo-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Br)nc1C
InChIInChI=1S/C8H8BrNO2/c1-5-6(8(11)12-2)3-4-7(9)10-5/h3-4H,1-2H3
InChIKeyHXSAAJMOCIAPSI-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.94
Rot. Bonds1

About methyl 6-bromo-2-methylpyridine-3-carboxylate

methyl 6-bromo-2-methylpyridine-3-carboxylate (PubChem CID 71691566) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is methyl 6-bromo-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-methylpyridine-3-carboxylate
PubChem CID71691566
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Namemethyl 6-bromo-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Br)nc1C
InChIInChI=1S/C8H8BrNO2/c1-5-6(8(11)12-2)3-4-7(9)10-5/h3-4H,1-2H3
InChIKeyHXSAAJMOCIAPSI-UHFFFAOYSA-N
XLogP1.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-methylpyridine-3-carboxylate (CID 71691566) is methyl 6-bromo-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-methylpyridine-3-carboxylate is COC(=O)c1ccc(Br)nc1C.
What is the InChIKey of methyl 6-bromo-2-methylpyridine-3-carboxylate?
The InChIKey is HXSAAJMOCIAPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-5-6(8(11)12-2)3-4-7(9)10-5/h3-4H,1-2H3.
What are the key properties of methyl 6-bromo-2-methylpyridine-3-carboxylate?
methyl 6-bromo-2-methylpyridine-3-carboxylate has a molecular weight of 230.06 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 71691566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).