4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate

C21H20ClI2N3O7 — CID 159802172

IUPAC4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate
SMILESCO.COC(=O)c1cc(Cl)ccn1.COC(=O)c1cc(I)ccn1.O=C(O)c1cc(I)ccn1
InChIInChI=1S/C7H6ClNO2.C7H6INO2.C6H4INO2.CH4O/c2*1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-8-5(3-4)6(9)10;1-2/h2*2-4H,1H3;1-3H,(H,9,10);2H,1H3
InChIKeyNJXVFZYEGGPWRM-UHFFFAOYSA-N
MW715.67 g/mol
LogP3.99
Rot. Bonds3

About 4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate

4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate (PubChem CID 159802172) has the molecular formula C21H20ClI2N3O7 and a molecular weight of 715.67 g/mol. Its IUPAC name is 4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate.

Molecular Properties

Compound Name4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate
PubChem CID159802172
Molecular FormulaC21H20ClI2N3O7
Molecular Weight715.67 g/mol
Exact Mass714.91
IUPAC Name4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate
SMILESCO.COC(=O)c1cc(Cl)ccn1.COC(=O)c1cc(I)ccn1.O=C(O)c1cc(I)ccn1
InChIInChI=1S/C7H6ClNO2.C7H6INO2.C6H4INO2.CH4O/c2*1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-8-5(3-4)6(9)10;1-2/h2*2-4H,1H3;1-3H,(H,9,10);2H,1H3
InChIKeyNJXVFZYEGGPWRM-UHFFFAOYSA-N
XLogP3.99
TPSA148.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.67
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-Chloropicolinate
CID 820890
4-Chloropyridine-2-carboxylic acid ethyl ester
CID 13015359
Methyl 4-chloropyridine-2-carboxylate--hydrogen chloride (1/1)
CID 16655470
Chromium-picolinate
CID 625469
Iridium(III) picolinate
CID 129737356
Chromium;tris(pyridine-2-carboxylic acid);hydrate
CID 129865579
Iron;pyridine-2-carboxylic acid
CID 14963589
Manganese(III)-2-pyridinecarboxylate
CID 15064882
Vanadium(III) picolinate
CID 15963386
Ruthenium picolinate
CID 129713435
Cobalt(III) picolinate
CID 129760586
Europium picolinate
CID 129763091

Frequently Asked Questions

What is the IUPAC name of 4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate?
The IUPAC name of 4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate (CID 159802172) is 4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate.
What is the SMILES notation for 4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate?
The canonical SMILES for 4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate is CO.COC(=O)c1cc(Cl)ccn1.COC(=O)c1cc(I)ccn1.O=C(O)c1cc(I)ccn1.
What is the InChIKey of 4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate?
The InChIKey is NJXVFZYEGGPWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2.C7H6INO2.C6H4INO2.CH4O/c2*1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-8-5(3-4)6(9)10;1-2/h2*2-4H,1H3;1-3H,(H,9,10);2H,1H3.
What are the key properties of 4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate?
4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate has a molecular weight of 715.67 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate is sourced from PubChem (CID 159802172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).