methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate

C10H8F2N2O2 — CID 134661234

IUPACmethyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(C(F)F)c(C)n1
InChIInChI=1S/C10H8F2N2O2/c1-5-8(9(11)12)6(4-13)3-7(14-5)10(15)16-2/h3,9H,1-2H3
InChIKeyLWDORBZPEOECIV-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.99
Rot. Bonds2

About methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate

methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate (PubChem CID 134661234) has the molecular formula C10H8F2N2O2 and a molecular weight of 226.18 g/mol. Its IUPAC name is methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate
PubChem CID134661234
Molecular FormulaC10H8F2N2O2
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Namemethyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(C(F)F)c(C)n1
InChIInChI=1S/C10H8F2N2O2/c1-5-8(9(11)12)6(4-13)3-7(14-5)10(15)16-2/h3,9H,1-2H3
InChIKeyLWDORBZPEOECIV-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 5-(difluoromethyl)-4-iodo-6-methylpyridine-2-carboxylate
CID 130086289
methyl 5-amino-4-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 130103660
ethyl 4-cyano-5-(difluoromethyl)-6-iodopyridine-2-carboxylate
CID 134661200
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate
CID 133107578
methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134613776
methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 133107579
methyl 2-[4-cyano-3-(difluoromethyl)-6-methyl-2-pyridinyl]acetate
CID 133107710
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 130071371
methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate
CID 134646853
methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133097018

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate (CID 134661234) is methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate is COC(=O)c1cc(C#N)c(C(F)F)c(C)n1.
What is the InChIKey of methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate?
The InChIKey is LWDORBZPEOECIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2/c1-5-8(9(11)12)6(4-13)3-7(14-5)10(15)16-2/h3,9H,1-2H3.
What are the key properties of methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate?
methyl 4-cyano-5-(difluoromethyl)-6-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 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 134661234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).