carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate

C17H16I2N2O7 — CID 158160079

IUPACcarbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(I)cc(C)n1.COC(=O)c1cc(I)cc(CO)n1.O=C=O
InChIInChI=1S/C8H8INO3.C8H8INO2.CO2/c1-13-8(12)7-3-5(9)2-6(4-11)10-7;1-5-3-6(9)4-7(10-5)8(11)12-2;2-1-3/h2-3,11H,4H2,1H3;3-4H,1-2H3;
InChIKeyFWDTYLRVGQOTDY-UHFFFAOYSA-N
MW614.13 g/mol
LogP2.16
Rot. Bonds3

About carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate

carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate (PubChem CID 158160079) has the molecular formula C17H16I2N2O7 and a molecular weight of 614.13 g/mol. Its IUPAC name is carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate
PubChem CID158160079
Molecular FormulaC17H16I2N2O7
Molecular Weight614.13 g/mol
Exact Mass613.90
IUPAC Namecarbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(I)cc(C)n1.COC(=O)c1cc(I)cc(CO)n1.O=C=O
InChIInChI=1S/C8H8INO3.C8H8INO2.CO2/c1-13-8(12)7-3-5(9)2-6(4-11)10-7;1-5-3-6(9)4-7(10-5)8(11)12-2;2-1-3/h2-3,11H,4H2,1H3;3-4H,1-2H3;
InChIKeyFWDTYLRVGQOTDY-UHFFFAOYSA-N
XLogP2.16
TPSA132.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.13
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate
CID 70862034
methyl 6-(hydroxymethyl)-4-methylpyridine-2-carboxylate
CID 72942071
carbon dioxide;methyl 4-chloro-6-methylpyridine-2-carboxylate
CID 158534965
methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate
CID 134350178
methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate
CID 141487204
ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate
CID 178006746
ethane;methyl 6-(hydroxymethyl)-4-phenylpyridine-2-carboxylate
CID 142291792
carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate
CID 165094086
ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
CID 144670022
methyl 2-amino-6-methylpyrimidine-4-carboxylate
CID 818455
methyl 6-methyl-4-nitropyridine-2-carboxylate
CID 55277247
methyl 6-(cyclopropanecarbonylamino)-4-iodopyridine-2-carboxylate
CID 130429798

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate?
The IUPAC name of carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate (CID 158160079) is carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate.
What is the SMILES notation for carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate?
The canonical SMILES for carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate is COC(=O)c1cc(I)cc(C)n1.COC(=O)c1cc(I)cc(CO)n1.O=C=O.
What is the InChIKey of carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate?
The InChIKey is FWDTYLRVGQOTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO3.C8H8INO2.CO2/c1-13-8(12)7-3-5(9)2-6(4-11)10-7;1-5-3-6(9)4-7(10-5)8(11)12-2;2-1-3/h2-3,11H,4H2,1H3;3-4H,1-2H3;.
What are the key properties of carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate?
carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate has a molecular weight of 614.13 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 158160079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).