methyl 5-bromo-2-chloropyridine-3-carboxylate

C14H10Br2Cl2N2O4 — CID 139074704

IUPACmethyl 5-bromo-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Cl.COC(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/2C7H5BrClNO2/c2*1-12-7(11)5-2-4(8)3-10-6(5)9/h2*2-3H,1H3
InChIKeyWNRKZMZPKOWIJE-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.57
Rot. Bonds2

About methyl 5-bromo-2-chloropyridine-3-carboxylate

methyl 5-bromo-2-chloropyridine-3-carboxylate (PubChem CID 139074704) has the molecular formula C14H10Br2Cl2N2O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is methyl 5-bromo-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-chloropyridine-3-carboxylate
PubChem CID139074704
Molecular FormulaC14H10Br2Cl2N2O4
Molecular Weight500.96 g/mol
Exact Mass497.84
IUPAC Namemethyl 5-bromo-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Cl.COC(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/2C7H5BrClNO2/c2*1-12-7(11)5-2-4(8)3-10-6(5)9/h2*2-3H,1H3
InChIKeyWNRKZMZPKOWIJE-UHFFFAOYSA-N
XLogP4.57
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2-chloropyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-chloropyridine-3-carboxylate (CID 139074704) is methyl 5-bromo-2-chloropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-chloropyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-chloropyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1Cl.COC(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of methyl 5-bromo-2-chloropyridine-3-carboxylate?
The InChIKey is WNRKZMZPKOWIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5BrClNO2/c2*1-12-7(11)5-2-4(8)3-10-6(5)9/h2*2-3H,1H3.
What are the key properties of methyl 5-bromo-2-chloropyridine-3-carboxylate?
methyl 5-bromo-2-chloropyridine-3-carboxylate has a molecular weight of 500.96 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 139074704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).