tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate

C17H16N2O3 — CID 166368688

IUPACtert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Oc2ccccc2C#N)nc1
InChIInChI=1S/C17H16N2O3/c1-17(2,3)22-16(20)13-8-9-15(19-11-13)21-14-7-5-4-6-12(14)10-18/h4-9,11H,1-3H3
InChIKeyIAIGLBRFROZAFX-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate

tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate (PubChem CID 166368688) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate
PubChem CID166368688
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Nametert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Oc2ccccc2C#N)nc1
InChIInChI=1S/C17H16N2O3/c1-17(2,3)22-16(20)13-8-9-15(19-11-13)21-14-7-5-4-6-12(14)10-18/h4-9,11H,1-3H3
InChIKeyIAIGLBRFROZAFX-UHFFFAOYSA-N
XLogP3.70
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-3-carboxylate
CID 138716372
6-(2-cyanophenoxy)pyridine-3-sulfonamide
CID 112683212
6-(2-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 125498323
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
ethyl 6-(2-fluorophenoxy)pyridine-3-carboxylate
CID 23148943
2-(2-cyanophenoxy)benzonitrile
CID 13435570
6-(2-phenylphenoxy)pyridine-3-carboxylic acid
CID 43825428
6-(4-cyano-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 16792097
6-[2-(hydroxymethyl)phenoxy]pyridine-3-carboxylic acid
CID 55245031
methyl 6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]naphthalen-1-yl]oxypyridine-3-carboxylate
CID 170636902
tert-butyl 3-cyano-2-iodobenzoate
CID 141156234
3-[(5-cyano-2-pyridinyl)oxy]-4-methylbenzoic acid
CID 61396265

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate (CID 166368688) is tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(Oc2ccccc2C#N)nc1.
What is the InChIKey of tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate?
The InChIKey is IAIGLBRFROZAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-17(2,3)22-16(20)13-8-9-15(19-11-13)21-14-7-5-4-6-12(14)10-18/h4-9,11H,1-3H3.
What are the key properties of tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate?
tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate is sourced from PubChem (CID 166368688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).