5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid

C12H14N2O3 — CID 79794074

IUPAC5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid
SMILESCC(C)(C#N)CCOc1ccc(C(=O)O)nc1
InChIInChI=1S/C12H14N2O3/c1-12(2,8-13)5-6-17-9-3-4-10(11(15)16)14-7-9/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyMMSDVRDAWOMYQM-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.10
Rot. Bonds5

About 5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid

5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid (PubChem CID 79794074) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid
PubChem CID79794074
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid
SMILESCC(C)(C#N)CCOc1ccc(C(=O)O)nc1
InChIInChI=1S/C12H14N2O3/c1-12(2,8-13)5-6-17-9-3-4-10(11(15)16)14-7-9/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyMMSDVRDAWOMYQM-UHFFFAOYSA-N
XLogP2.10
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-cyanopropoxy)pyridine-2-carboxylic acid
CID 79794689
5-(2-phenoxyethoxy)pyridine-2-carboxylic acid
CID 79794959
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
5-(3-phenoxypropoxy)pyridine-2-carboxylic acid
CID 79793898
3-(3-cyano-3-methylbutoxy)pyridine-4-carboxylic acid
CID 81446577
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
CID 82917850
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
5-(2-methylbutan-2-yloxy)pyridine-2-carboxylic acid
CID 115491098
5-but-2-ynoxypyridine-2-carboxylic acid
CID 67979507
5-[2-(tert-butylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79795048
5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid
CID 156739390
5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile
CID 79800555

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid?
The IUPAC name of 5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid (CID 79794074) is 5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid is CC(C)(C#N)CCOc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid?
The InChIKey is MMSDVRDAWOMYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(2,8-13)5-6-17-9-3-4-10(11(15)16)14-7-9/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid?
5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 79794074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).