methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate

C13H10BrClN2O2 — CID 166163179

IUPACmethyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C)cc1-c1cc(Cl)ncc1Br
InChIInChI=1S/C13H10BrClN2O2/c1-7-3-8(10(5-16-7)13(18)19-2)9-4-12(15)17-6-11(9)14/h3-6H,1-2H3
InChIKeyXNSBNTMMKUUHLD-UHFFFAOYSA-N
MW341.59 g/mol
LogP3.65
Rot. Bonds2

About methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate

methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate (PubChem CID 166163179) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate
PubChem CID166163179
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Namemethyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C)cc1-c1cc(Cl)ncc1Br
InChIInChI=1S/C13H10BrClN2O2/c1-7-3-8(10(5-16-7)13(18)19-2)9-4-12(15)17-6-11(9)14/h3-6H,1-2H3
InChIKeyXNSBNTMMKUUHLD-UHFFFAOYSA-N
XLogP3.65
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate?
The IUPAC name of methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate (CID 166163179) is methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate is COC(=O)c1cnc(C)cc1-c1cc(Cl)ncc1Br.
What is the InChIKey of methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate?
The InChIKey is XNSBNTMMKUUHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c1-7-3-8(10(5-16-7)13(18)19-2)9-4-12(15)17-6-11(9)14/h3-6H,1-2H3.
What are the key properties of methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate?
methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate has a molecular weight of 341.59 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 166163179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).