2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate

C12H9Br3N2O2 — CID 87955826

IUPAC2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate
SMILESBrc1ccc(Br)nc1.COC(=O)c1ccc(Br)cn1
InChIInChI=1S/C7H6BrNO2.C5H3Br2N/c1-11-7(10)6-3-2-5(8)4-9-6;6-4-1-2-5(7)8-3-4/h2-4H,1H3;1-3H
InChIKeyIFXQJSAADWYYMX-UHFFFAOYSA-N
MW452.93 g/mol
LogP4.24
Rot. Bonds1

About 2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate

2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate (PubChem CID 87955826) has the molecular formula C12H9Br3N2O2 and a molecular weight of 452.93 g/mol. Its IUPAC name is 2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate.

Molecular Properties

Compound Name2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate
PubChem CID87955826
Molecular FormulaC12H9Br3N2O2
Molecular Weight452.93 g/mol
Exact Mass449.82
IUPAC Name2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate
SMILESBrc1ccc(Br)nc1.COC(=O)c1ccc(Br)cn1
InChIInChI=1S/C7H6BrNO2.C5H3Br2N/c1-11-7(10)6-3-2-5(8)4-9-6;6-4-1-2-5(7)8-3-4/h2-4H,1H3;1-3H
InChIKeyIFXQJSAADWYYMX-UHFFFAOYSA-N
XLogP4.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2,5-dibromopyridine;methyl 5-bromopyridine-2-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 2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate?
The IUPAC name of 2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate (CID 87955826) is 2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate.
What is the SMILES notation for 2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate?
The canonical SMILES for 2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate is Brc1ccc(Br)nc1.COC(=O)c1ccc(Br)cn1.
What is the InChIKey of 2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate?
The InChIKey is IFXQJSAADWYYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2.C5H3Br2N/c1-11-7(10)6-3-2-5(8)4-9-6;6-4-1-2-5(7)8-3-4/h2-4H,1H3;1-3H.
What are the key properties of 2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate?
2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate has a molecular weight of 452.93 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromopyridine;methyl 5-bromopyridine-2-carboxylate is sourced from PubChem (CID 87955826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).