methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate

C8H10INO2 — CID 118969885

IUPACmethyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate
SMILESCOC(=O)C1=C(I)C=NC(C)C1
InChIInChI=1S/C8H10INO2/c1-5-3-6(8(11)12-2)7(9)4-10-5/h4-5H,3H2,1-2H3
InChIKeyYUTFCYHVBDUMJQ-UHFFFAOYSA-N
MW279.08 g/mol
LogP1.71
Rot. Bonds1

About methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate

methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate (PubChem CID 118969885) has the molecular formula C8H10INO2 and a molecular weight of 279.08 g/mol. Its IUPAC name is methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate
PubChem CID118969885
Molecular FormulaC8H10INO2
Molecular Weight279.08 g/mol
Exact Mass278.98
IUPAC Namemethyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate
SMILESCOC(=O)C1=C(I)C=NC(C)C1
InChIInChI=1S/C8H10INO2/c1-5-3-6(8(11)12-2)7(9)4-10-5/h4-5H,3H2,1-2H3
InChIKeyYUTFCYHVBDUMJQ-UHFFFAOYSA-N
XLogP1.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate?
The IUPAC name of methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate (CID 118969885) is methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate.
What is the SMILES notation for methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate?
The canonical SMILES for methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate is COC(=O)C1=C(I)C=NC(C)C1.
What is the InChIKey of methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate?
The InChIKey is YUTFCYHVBDUMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10INO2/c1-5-3-6(8(11)12-2)7(9)4-10-5/h4-5H,3H2,1-2H3.
What are the key properties of methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate?
methyl 5-iodo-2-methyl-2,3-dihydropyridine-4-carboxylate has a molecular weight of 279.08 g/mol, XLogP of 1.71, 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-methyl-2,3-dihydropyridine-4-carboxylate is sourced from PubChem (CID 118969885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).