methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate

C10H8F2N2O2 — CID 133107578

IUPACmethyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#N)cc(C)c1C(F)F
InChIInChI=1S/C10H8F2N2O2/c1-5-3-6(4-13)14-8(10(15)16-2)7(5)9(11)12/h3,9H,1-2H3
InChIKeyMSDREHKTLMAICJ-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.99
Rot. Bonds2

About methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate

methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate (PubChem CID 133107578) has the molecular formula C10H8F2N2O2 and a molecular weight of 226.18 g/mol. Its IUPAC name is methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate
PubChem CID133107578
Molecular FormulaC10H8F2N2O2
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Namemethyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#N)cc(C)c1C(F)F
InChIInChI=1S/C10H8F2N2O2/c1-5-3-6(4-13)14-8(10(15)16-2)7(5)9(11)12/h3,9H,1-2H3
InChIKeyMSDREHKTLMAICJ-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

6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carbonyl chloride
CID 133107472
methyl 3-(difluoromethyl)-6-fluoro-4-methylpyridine-2-carboxylate
CID 133105053
methyl 6-cyano-4-(difluoromethyl)-3-methoxypyridine-2-carboxylate
CID 134671057
methyl 6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133106205
ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107217
ethyl 6-cyano-3-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133106970
methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 134661234
methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134664321
methyl 2-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 130103649
methyl 3-cyano-4,6-dimethylpyridine-2-carboxylate
CID 130298670
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate
CID 130108301

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate?
The IUPAC name of methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate (CID 133107578) is methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate is COC(=O)c1nc(C#N)cc(C)c1C(F)F.
What is the InChIKey of methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate?
The InChIKey is MSDREHKTLMAICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2/c1-5-3-6(4-13)14-8(10(15)16-2)7(5)9(11)12/h3,9H,1-2H3.
What are the key properties of methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate?
methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-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 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate is sourced from PubChem (CID 133107578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).