methyl 5-bromo-6-chloropyridine-2-carboxylate

C7H5BrClNO2 — CID 46311197

IUPACmethyl 5-bromo-6-chloropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Br)c(Cl)n1
InChIInChI=1S/C7H5BrClNO2/c1-12-7(11)5-3-2-4(8)6(9)10-5/h2-3H,1H3
InChIKeyWCWGHRWBXIRYFR-UHFFFAOYSA-N
MW250.48 g/mol
LogP2.28
Rot. Bonds1

About methyl 5-bromo-6-chloropyridine-2-carboxylate

methyl 5-bromo-6-chloropyridine-2-carboxylate (PubChem CID 46311197) has the molecular formula C7H5BrClNO2 and a molecular weight of 250.48 g/mol. Its IUPAC name is methyl 5-bromo-6-chloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-chloropyridine-2-carboxylate
PubChem CID46311197
Molecular FormulaC7H5BrClNO2
Molecular Weight250.48 g/mol
Exact Mass248.92
IUPAC Namemethyl 5-bromo-6-chloropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Br)c(Cl)n1
InChIInChI=1S/C7H5BrClNO2/c1-12-7(11)5-3-2-4(8)6(9)10-5/h2-3H,1H3
InChIKeyWCWGHRWBXIRYFR-UHFFFAOYSA-N
XLogP2.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.48
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-bromo-6-chloropyridine-2-carboxylate?
The IUPAC name of methyl 5-bromo-6-chloropyridine-2-carboxylate (CID 46311197) is methyl 5-bromo-6-chloropyridine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-chloropyridine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-6-chloropyridine-2-carboxylate is COC(=O)c1ccc(Br)c(Cl)n1.
What is the InChIKey of methyl 5-bromo-6-chloropyridine-2-carboxylate?
The InChIKey is WCWGHRWBXIRYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO2/c1-12-7(11)5-3-2-4(8)6(9)10-5/h2-3H,1H3.
What are the key properties of methyl 5-bromo-6-chloropyridine-2-carboxylate?
methyl 5-bromo-6-chloropyridine-2-carboxylate has a molecular weight of 250.48 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-chloropyridine-2-carboxylate is sourced from PubChem (CID 46311197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).