methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate

C12H9BrN2O2 — CID 134450357

IUPACmethyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cncc(Br)c2)n1
InChIInChI=1S/C12H9BrN2O2/c1-17-12(16)11-4-2-3-10(15-11)8-5-9(13)7-14-6-8/h2-7H,1H3
InChIKeyPJCHRFYQNWYOHE-UHFFFAOYSA-N
MW293.12 g/mol
LogP2.69
Rot. Bonds2

About methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate

methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate (PubChem CID 134450357) has the molecular formula C12H9BrN2O2 and a molecular weight of 293.12 g/mol. Its IUPAC name is methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate
PubChem CID134450357
Molecular FormulaC12H9BrN2O2
Molecular Weight293.12 g/mol
Exact Mass291.98
IUPAC Namemethyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cncc(Br)c2)n1
InChIInChI=1S/C12H9BrN2O2/c1-17-12(16)11-4-2-3-10(15-11)8-5-9(13)7-14-6-8/h2-7H,1H3
InChIKeyPJCHRFYQNWYOHE-UHFFFAOYSA-N
XLogP2.69
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate (CID 134450357) is methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate is COC(=O)c1cccc(-c2cncc(Br)c2)n1.
What is the InChIKey of methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate?
The InChIKey is PJCHRFYQNWYOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2/c1-17-12(16)11-4-2-3-10(15-11)8-5-9(13)7-14-6-8/h2-7H,1H3.
What are the key properties of methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate?
methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate has a molecular weight of 293.12 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-bromo-3-pyridinyl)pyridine-2-carboxylate is sourced from PubChem (CID 134450357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).