methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate

C12H16INO3 — CID 129299585

IUPACmethyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate
SMILESCCCc1c(CC)[nH]c(C(=O)OC)c(I)c1=O
InChIInChI=1S/C12H16INO3/c1-4-6-7-8(5-2)14-10(12(16)17-3)9(13)11(7)15/h4-6H2,1-3H3,(H,14,15)
InChIKeyJRYTUNLNSLHWPK-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.28
Rot. Bonds4

About methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate

methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate (PubChem CID 129299585) has the molecular formula C12H16INO3 and a molecular weight of 349.17 g/mol. Its IUPAC name is methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate
PubChem CID129299585
Molecular FormulaC12H16INO3
Molecular Weight349.17 g/mol
Exact Mass349.02
IUPAC Namemethyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate
SMILESCCCc1c(CC)[nH]c(C(=O)OC)c(I)c1=O
InChIInChI=1S/C12H16INO3/c1-4-6-7-8(5-2)14-10(12(16)17-3)9(13)11(7)15/h4-6H2,1-3H3,(H,14,15)
InChIKeyJRYTUNLNSLHWPK-UHFFFAOYSA-N
XLogP2.28
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.28
H-Bond Donors ≤ 51
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 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate (CID 129299585) is methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate is CCCc1c(CC)[nH]c(C(=O)OC)c(I)c1=O.
What is the InChIKey of methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate?
The InChIKey is JRYTUNLNSLHWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO3/c1-4-6-7-8(5-2)14-10(12(16)17-3)9(13)11(7)15/h4-6H2,1-3H3,(H,14,15).
What are the key properties of methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate?
methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate has a molecular weight of 349.17 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-3-iodo-4-oxo-5-propyl-1H-pyridine-2-carboxylate is sourced from PubChem (CID 129299585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).