methyl 2,5-dibromopyridine-3-carboxylate

C7H5Br2NO2 — CID 12677293

IUPACmethyl 2,5-dibromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Br
InChIInChI=1S/C7H5Br2NO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3
InChIKeyPHGNHPIJCKMPTI-UHFFFAOYSA-N
MW294.93 g/mol
LogP2.39
Rot. Bonds1

About methyl 2,5-dibromopyridine-3-carboxylate

methyl 2,5-dibromopyridine-3-carboxylate (PubChem CID 12677293) has the molecular formula C7H5Br2NO2 and a molecular weight of 294.93 g/mol. Its IUPAC name is methyl 2,5-dibromopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dibromopyridine-3-carboxylate
PubChem CID12677293
Molecular FormulaC7H5Br2NO2
Molecular Weight294.93 g/mol
Exact Mass292.87
IUPAC Namemethyl 2,5-dibromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Br
InChIInChI=1S/C7H5Br2NO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3
InChIKeyPHGNHPIJCKMPTI-UHFFFAOYSA-N
XLogP2.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.93
LogP ≤ 52.39
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 2,5-dibromopyridine-3-carboxylate?
The IUPAC name of methyl 2,5-dibromopyridine-3-carboxylate (CID 12677293) is methyl 2,5-dibromopyridine-3-carboxylate.
What is the SMILES notation for methyl 2,5-dibromopyridine-3-carboxylate?
The canonical SMILES for methyl 2,5-dibromopyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1Br.
What is the InChIKey of methyl 2,5-dibromopyridine-3-carboxylate?
The InChIKey is PHGNHPIJCKMPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3.
What are the key properties of methyl 2,5-dibromopyridine-3-carboxylate?
methyl 2,5-dibromopyridine-3-carboxylate has a molecular weight of 294.93 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dibromopyridine-3-carboxylate is sourced from PubChem (CID 12677293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).