methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate

C9H5F2IN2O2 — CID 130077669

IUPACmethyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C#N)c(I)c1C(F)F
InChIInChI=1S/C9H5F2IN2O2/c1-16-9(15)7-5(8(10)11)6(12)4(2-13)3-14-7/h3,8H,1H3
InChIKeyLYDSUZCNRWERTP-UHFFFAOYSA-N
MW338.05 g/mol
LogP2.28
Rot. Bonds2

About methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate

methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate (PubChem CID 130077669) has the molecular formula C9H5F2IN2O2 and a molecular weight of 338.05 g/mol. Its IUPAC name is methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
PubChem CID130077669
Molecular FormulaC9H5F2IN2O2
Molecular Weight338.05 g/mol
Exact Mass337.94
IUPAC Namemethyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C#N)c(I)c1C(F)F
InChIInChI=1S/C9H5F2IN2O2/c1-16-9(15)7-5(8(10)11)6(12)4(2-13)3-14-7/h3,8H,1H3
InChIKeyLYDSUZCNRWERTP-UHFFFAOYSA-N
XLogP2.28
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.05
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carbonyl chloride
CID 134664572
methyl 3-(difluoromethyl)-4-iodo-5-methylpyridine-2-carboxylate
CID 130086290
methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133106377
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130087626
methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
CID 130076940
methyl 4-(difluoromethyl)-5-hydroxy-3-methoxypyridine-2-carboxylate
CID 133103562
methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 134667411
methyl 3-(difluoromethyl)-5-fluoro-4-methoxypyridine-2-carboxylate
CID 133105353
methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate
CID 133099156
methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133084575
methyl 5-amino-4-(difluoromethyl)-3-methoxypyridine-2-carboxylate
CID 134671357
ethyl 3-chloro-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134685274

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate?
The IUPAC name of methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate (CID 130077669) is methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate.
What is the SMILES notation for methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate?
The canonical SMILES for methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate is COC(=O)c1ncc(C#N)c(I)c1C(F)F.
What is the InChIKey of methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate?
The InChIKey is LYDSUZCNRWERTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2IN2O2/c1-16-9(15)7-5(8(10)11)6(12)4(2-13)3-14-7/h3,8H,1H3.
What are the key properties of methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate?
methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate has a molecular weight of 338.05 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate is sourced from PubChem (CID 130077669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).