tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate

C11H16INO3 — CID 11198502

IUPACtert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC1CC(=O)C=C(I)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H16INO3/c1-7-5-8(14)6-9(12)13(7)10(15)16-11(2,3)4/h6-7H,5H2,1-4H3
InChIKeyQBPHLQNNUSAILL-UHFFFAOYSA-N
MW337.16 g/mol
LogP2.86
Rot. Bonds

About tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 11198502) has the molecular formula C11H16INO3 and a molecular weight of 337.16 g/mol. Its IUPAC name is tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID11198502
Molecular FormulaC11H16INO3
Molecular Weight337.16 g/mol
Exact Mass337.02
IUPAC Nametert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC1CC(=O)C=C(I)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H16INO3/c1-7-5-8(14)6-9(12)13(7)10(15)16-11(2,3)4/h6-7H,5H2,1-4H3
InChIKeyQBPHLQNNUSAILL-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate (CID 11198502) is tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate is CC1CC(=O)C=C(I)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is QBPHLQNNUSAILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INO3/c1-7-5-8(14)6-9(12)13(7)10(15)16-11(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 337.16 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 11198502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).