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

C9H6F2N2O3 — CID 130076940

IUPACmethyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
SMILESCOC(=O)c1ncc(O)c(C(F)F)c1C#N
InChIInChI=1S/C9H6F2N2O3/c1-16-9(15)7-4(2-12)6(8(10)11)5(14)3-13-7/h3,8,14H,1H3
InChIKeyKTZDKIUMRIYWBZ-UHFFFAOYSA-N
MW228.15 g/mol
LogP1.38
Rot. Bonds2

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

methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate (PubChem CID 130076940) has the molecular formula C9H6F2N2O3 and a molecular weight of 228.15 g/mol. Its IUPAC name is methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
PubChem CID130076940
Molecular FormulaC9H6F2N2O3
Molecular Weight228.15 g/mol
Exact Mass228.03
IUPAC Namemethyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
SMILESCOC(=O)c1ncc(O)c(C(F)F)c1C#N
InChIInChI=1S/C9H6F2N2O3/c1-16-9(15)7-4(2-12)6(8(10)11)5(14)3-13-7/h3,8,14H,1H3
InChIKeyKTZDKIUMRIYWBZ-UHFFFAOYSA-N
XLogP1.38
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(difluoromethyl)-5-hydroxy-3-methoxypyridine-2-carboxylate
CID 133103562
4-(difluoromethyl)-5-hydroxy-2-methoxypyridine-3-carbonitrile
CID 130076452
methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130077669
methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133106377
methyl 4-(difluoromethyl)-5-hydroxy-2-methylpyridine-3-carboxylate
CID 130084011
methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate
CID 134686079
methyl 3-(difluoromethyl)-5-fluoro-4-methoxypyridine-2-carboxylate
CID 133105353
methyl 4-(difluoromethyl)-3-hydroxy-5-methoxypyridine-2-carboxylate
CID 133103469
methyl 6-cyano-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134673866
methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133106211
2-(aminomethyl)-4-(difluoromethyl)-5-hydroxypyridine-3-carbonitrile
CID 118831356
4-(difluoromethyl)-5-hydroxy-3-methoxypyridine-2-carbonitrile
CID 119021849

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate?
The IUPAC name of methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate (CID 130076940) is methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate.
What is the SMILES notation for methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate?
The canonical SMILES for methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate is COC(=O)c1ncc(O)c(C(F)F)c1C#N.
What is the InChIKey of methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate?
The InChIKey is KTZDKIUMRIYWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O3/c1-16-9(15)7-4(2-12)6(8(10)11)5(14)3-13-7/h3,8,14H,1H3.
What are the key properties of methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate?
methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate has a molecular weight of 228.15 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate is sourced from PubChem (CID 130076940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).