methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate

C9H5F3N2O3 — CID 133097035

IUPACmethyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(OC(F)(F)F)ccc1C#N
InChIInChI=1S/C9H5F3N2O3/c1-16-8(15)7-5(4-13)2-3-6(14-7)17-9(10,11)12/h2-3H,1H3
InChIKeyHZCACKFEGIZPIQ-UHFFFAOYSA-N
MW246.14 g/mol
LogP1.64
Rot. Bonds2

About methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate

methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 133097035) has the molecular formula C9H5F3N2O3 and a molecular weight of 246.14 g/mol. Its IUPAC name is methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID133097035
Molecular FormulaC9H5F3N2O3
Molecular Weight246.14 g/mol
Exact Mass246.03
IUPAC Namemethyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(OC(F)(F)F)ccc1C#N
InChIInChI=1S/C9H5F3N2O3/c1-16-8(15)7-5(4-13)2-3-6(14-7)17-9(10,11)12/h2-3H,1H3
InChIKeyHZCACKFEGIZPIQ-UHFFFAOYSA-N
XLogP1.64
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 3-cyano-6-methylpyridine-2-carboxylate
CID 142574365
2-amino-6-(trifluoromethoxy)pyridine-3-carbonitrile
CID 119014677
methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133097018
methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029052
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
methyl 6-amino-4-cyano-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133096930
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
CID 134648232
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
methyl 6-methoxy-3-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 134635686
methyl 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate (CID 133097035) is methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1nc(OC(F)(F)F)ccc1C#N.
What is the InChIKey of methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is HZCACKFEGIZPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3/c1-16-8(15)7-5(4-13)2-3-6(14-7)17-9(10,11)12/h2-3H,1H3.
What are the key properties of methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 246.14 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 133097035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).