methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate

C8H9BrN2O2 — CID 68757990

IUPACmethyl 5-bromo-6-(methylamino)pyridine-3-carboxylate
SMILESCNc1ncc(C(=O)OC)cc1Br
InChIInChI=1S/C8H9BrN2O2/c1-10-7-6(9)3-5(4-11-7)8(12)13-2/h3-4H,1-2H3,(H,10,11)
InChIKeyLWZLFWKXJCZVIA-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.67
Rot. Bonds2

About methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate

methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate (PubChem CID 68757990) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(methylamino)pyridine-3-carboxylate
PubChem CID68757990
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Namemethyl 5-bromo-6-(methylamino)pyridine-3-carboxylate
SMILESCNc1ncc(C(=O)OC)cc1Br
InChIInChI=1S/C8H9BrN2O2/c1-10-7-6(9)3-5(4-11-7)8(12)13-2/h3-4H,1-2H3,(H,10,11)
InChIKeyLWZLFWKXJCZVIA-UHFFFAOYSA-N
XLogP1.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate (CID 68757990) is methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate is CNc1ncc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate?
The InChIKey is LWZLFWKXJCZVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-10-7-6(9)3-5(4-11-7)8(12)13-2/h3-4H,1-2H3,(H,10,11).
What are the key properties of methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate?
methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate has a molecular weight of 245.08 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate is sourced from PubChem (CID 68757990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).