methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate

C8H10BrNO2 — CID 56616130

IUPACmethyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1C=CC=C(Br)N1C
InChIInChI=1S/C8H10BrNO2/c1-10-6(8(11)12-2)4-3-5-7(10)9/h3-6H,1-2H3
InChIKeyFLSKHLGBSKMULM-UHFFFAOYSA-N
MW232.08 g/mol
LogP1.27
Rot. Bonds1

About methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate

methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate (PubChem CID 56616130) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate
PubChem CID56616130
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Namemethyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1C=CC=C(Br)N1C
InChIInChI=1S/C8H10BrNO2/c1-10-6(8(11)12-2)4-3-5-7(10)9/h3-6H,1-2H3
InChIKeyFLSKHLGBSKMULM-UHFFFAOYSA-N
XLogP1.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate (CID 56616130) is methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate is COC(=O)C1C=CC=C(Br)N1C.
What is the InChIKey of methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate?
The InChIKey is FLSKHLGBSKMULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2/c1-10-6(8(11)12-2)4-3-5-7(10)9/h3-6H,1-2H3.
What are the key properties of methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate?
methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate has a molecular weight of 232.08 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-1-methyl-2H-pyridine-2-carboxylate is sourced from PubChem (CID 56616130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).