(5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate

C13H11BrN2O3 — CID 75519729

IUPAC(5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCc2cncc(Br)c2)cc(=O)[nH]1
InChIInChI=1S/C13H11BrN2O3/c1-8-2-10(4-12(17)16-8)13(18)19-7-9-3-11(14)6-15-5-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyJBJIRNRDSJSOEL-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.20
Rot. Bonds3

About (5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate

(5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate (PubChem CID 75519729) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
PubChem CID75519729
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name(5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCc2cncc(Br)c2)cc(=O)[nH]1
InChIInChI=1S/C13H11BrN2O3/c1-8-2-10(4-12(17)16-8)13(18)19-7-9-3-11(14)6-15-5-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyJBJIRNRDSJSOEL-UHFFFAOYSA-N
XLogP2.20
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of (5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate (CID 75519729) is (5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for (5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for (5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate is Cc1cc(C(=O)OCc2cncc(Br)c2)cc(=O)[nH]1.
What is the InChIKey of (5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The InChIKey is JBJIRNRDSJSOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-8-2-10(4-12(17)16-8)13(18)19-7-9-3-11(14)6-15-5-9/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of (5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
(5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate has a molecular weight of 323.15 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 75519729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).