methyl 5-bromo-2-iodopyridine-4-carboxylate

C7H5BrINO2 — CID 91667368

IUPACmethyl 5-bromo-2-iodopyridine-4-carboxylate
SMILESCOC(=O)c1cc(I)ncc1Br
InChIInChI=1S/C7H5BrINO2/c1-12-7(11)4-2-6(9)10-3-5(4)8/h2-3H,1H3
InChIKeyPSCLQTJNQIIPHT-UHFFFAOYSA-N
MW341.93 g/mol
LogP2.24
Rot. Bonds1

About methyl 5-bromo-2-iodopyridine-4-carboxylate

methyl 5-bromo-2-iodopyridine-4-carboxylate (PubChem CID 91667368) has the molecular formula C7H5BrINO2 and a molecular weight of 341.93 g/mol. Its IUPAC name is methyl 5-bromo-2-iodopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-iodopyridine-4-carboxylate
PubChem CID91667368
Molecular FormulaC7H5BrINO2
Molecular Weight341.93 g/mol
Exact Mass340.85
IUPAC Namemethyl 5-bromo-2-iodopyridine-4-carboxylate
SMILESCOC(=O)c1cc(I)ncc1Br
InChIInChI=1S/C7H5BrINO2/c1-12-7(11)4-2-6(9)10-3-5(4)8/h2-3H,1H3
InChIKeyPSCLQTJNQIIPHT-UHFFFAOYSA-N
XLogP2.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.93
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-chloropyridine-4-carboxylate
CID 26966728
5-bromo-2-iodopyridine-4-carboxylic acid
CID 131261755
methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate
CID 86723769
methyl 5-bromo-2-(difluoromethoxy)pyridine-4-carboxylate
CID 138609183
methyl 6-bromo-4-iodopyridine-3-carboxylate
CID 86674963
methyl 5-bromo-2-iodopyridine-3-carboxylate
CID 133062005
methyl 5-bromo-2-cyclopropyloxypyridine-4-carboxylate
CID 154595238
methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206
5-bromo-2-iodo-4-methoxypyridine
CID 133063880
methyl 4-iodo-6-methylpyridine-3-carboxylate
CID 166162841
methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)pyridine-4-carboxylate
CID 175640260
nitroso 5-bromo-2-methoxypyridine-4-carboxylate
CID 175292393

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-iodopyridine-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-iodopyridine-4-carboxylate (CID 91667368) is methyl 5-bromo-2-iodopyridine-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-iodopyridine-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-iodopyridine-4-carboxylate is COC(=O)c1cc(I)ncc1Br.
What is the InChIKey of methyl 5-bromo-2-iodopyridine-4-carboxylate?
The InChIKey is PSCLQTJNQIIPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrINO2/c1-12-7(11)4-2-6(9)10-3-5(4)8/h2-3H,1H3.
What are the key properties of methyl 5-bromo-2-iodopyridine-4-carboxylate?
methyl 5-bromo-2-iodopyridine-4-carboxylate has a molecular weight of 341.93 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-iodopyridine-4-carboxylate is sourced from PubChem (CID 91667368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).