methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate

C10H8F2N2O2 — CID 133107579

IUPACmethyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(C)nc1C#N
InChIInChI=1S/C10H8F2N2O2/c1-5-6(9(11)12)3-7(10(15)16-2)8(4-13)14-5/h3,9H,1-2H3
InChIKeyICAQLXDAJYQVGS-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.99
Rot. Bonds2

About methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate

methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate (PubChem CID 133107579) has the molecular formula C10H8F2N2O2 and a molecular weight of 226.18 g/mol. Its IUPAC name is methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
PubChem CID133107579
Molecular FormulaC10H8F2N2O2
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Namemethyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(C)nc1C#N
InChIInChI=1S/C10H8F2N2O2/c1-5-6(9(11)12)3-7(10(15)16-2)8(4-13)14-5/h3,9H,1-2H3
InChIKeyICAQLXDAJYQVGS-UHFFFAOYSA-N
XLogP1.99
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 133107008
methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 130109076
methyl 2-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130074421
methyl 2-(aminomethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 133098700
methyl 2-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130090555
6-cyano-5-(difluoromethyl)-2-methylpyridine-3-carbonyl chloride
CID 133107462
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
CID 121227674
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
CID 131561802
methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 134661234

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate?
The IUPAC name of methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate (CID 133107579) is methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate is COC(=O)c1cc(C(F)F)c(C)nc1C#N.
What is the InChIKey of methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate?
The InChIKey is ICAQLXDAJYQVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2/c1-5-6(9(11)12)3-7(10(15)16-2)8(4-13)14-5/h3,9H,1-2H3.
What are the key properties of methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate?
methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate has a molecular weight of 226.18 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 133107579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).