methyl 5-iodo-2,5-dihydropyridine-3-carboxylate

C7H8INO2 — CID 54201127

IUPACmethyl 5-iodo-2,5-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=CC(I)C=NC1
InChIInChI=1S/C7H8INO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2,4,6H,3H2,1H3
InChIKeyPPICYCOPLZZTDQ-UHFFFAOYSA-N
MW265.05 g/mol
LogP0.97
Rot. Bonds1

About methyl 5-iodo-2,5-dihydropyridine-3-carboxylate

methyl 5-iodo-2,5-dihydropyridine-3-carboxylate (PubChem CID 54201127) has the molecular formula C7H8INO2 and a molecular weight of 265.05 g/mol. Its IUPAC name is methyl 5-iodo-2,5-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-2,5-dihydropyridine-3-carboxylate
PubChem CID54201127
Molecular FormulaC7H8INO2
Molecular Weight265.05 g/mol
Exact Mass264.96
IUPAC Namemethyl 5-iodo-2,5-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=CC(I)C=NC1
InChIInChI=1S/C7H8INO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2,4,6H,3H2,1H3
InChIKeyPPICYCOPLZZTDQ-UHFFFAOYSA-N
XLogP0.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-2,5-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-iodo-2,5-dihydropyridine-3-carboxylate (CID 54201127) is methyl 5-iodo-2,5-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-iodo-2,5-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-iodo-2,5-dihydropyridine-3-carboxylate is COC(=O)C1=CC(I)C=NC1.
What is the InChIKey of methyl 5-iodo-2,5-dihydropyridine-3-carboxylate?
The InChIKey is PPICYCOPLZZTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8INO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2,4,6H,3H2,1H3.
What are the key properties of methyl 5-iodo-2,5-dihydropyridine-3-carboxylate?
methyl 5-iodo-2,5-dihydropyridine-3-carboxylate has a molecular weight of 265.05 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-2,5-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54201127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).