2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid

C17H16N2O3 — CID 11616351

IUPAC2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
SMILESCC(C)COc1ccc(-c2cc(C(=O)O)ccn2)cc1C#N
InChIInChI=1S/C17H16N2O3/c1-11(2)10-22-16-4-3-12(7-14(16)9-18)15-8-13(17(20)21)5-6-19-15/h3-8,11H,10H2,1-2H3,(H,20,21)
InChIKeySKHWOURUOINKOF-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.35
Rot. Bonds5

About 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid

2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid (PubChem CID 11616351) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
PubChem CID11616351
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
SMILESCC(C)COc1ccc(-c2cc(C(=O)O)ccn2)cc1C#N
InChIInChI=1S/C17H16N2O3/c1-11(2)10-22-16-4-3-12(7-14(16)9-18)15-8-13(17(20)21)5-6-19-15/h3-8,11H,10H2,1-2H3,(H,20,21)
InChIKeySKHWOURUOINKOF-UHFFFAOYSA-N
XLogP3.35
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71520700
2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 152753455
2-(3-fluoro-4-methoxyphenyl)pyridine-4-carboxylic acid
CID 53223378
2-[7-cyano-1-(2-methylpropyl)indol-5-yl]pyridine-4-carboxylic acid
CID 46199036
ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 68702096
5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid
CID 123448505
1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 162152538
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid
CID 139681091
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
3-[3-cyano-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridazine-5-carboxylic acid
CID 155555894

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid (CID 11616351) is 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid is CC(C)COc1ccc(-c2cc(C(=O)O)ccn2)cc1C#N.
What is the InChIKey of 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid?
The InChIKey is SKHWOURUOINKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11(2)10-22-16-4-3-12(7-14(16)9-18)15-8-13(17(20)21)5-6-19-15/h3-8,11H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid?
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 11616351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).