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

C16H17NO2 — CID 116545176

IUPAC3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid
SMILESCC(C)Cc1cccc(-c2cnccc2C(=O)O)c1
InChIInChI=1S/C16H17NO2/c1-11(2)8-12-4-3-5-13(9-12)15-10-17-7-6-14(15)16(18)19/h3-7,9-11H,8H2,1-2H3,(H,18,19)
InChIKeyJHYJBJAWFRJGRJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.65
Rot. Bonds4

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

3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid (PubChem CID 116545176) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid
PubChem CID116545176
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid
SMILESCC(C)Cc1cccc(-c2cnccc2C(=O)O)c1
InChIInChI=1S/C16H17NO2/c1-11(2)8-12-4-3-5-13(9-12)15-10-17-7-6-14(15)16(18)19/h3-7,9-11H,8H2,1-2H3,(H,18,19)
InChIKeyJHYJBJAWFRJGRJ-UHFFFAOYSA-N
XLogP3.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-carboxyphenyl)pyridine-4-carboxylic acid
CID 53223171
3-(3-acetamidophenyl)pyridine-4-carboxylic acid
CID 53223642
5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid
CID 116545184
3-[3-(methanesulfonamido)phenyl]pyridine-4-carboxylic acid
CID 53224449
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
3-(4-methylphenyl)pyridine-4-carboxylic acid
CID 19865918
4-bromo-5-[3-(2-methylpropyl)phenyl]pyrimidine
CID 105371570
3-pyrimidin-5-ylpyridine-4-carboxylic acid
CID 66475076
[3-(2-methylpropyl)phenyl]-pyridin-4-ylmethanone
CID 116543089
4-(3-acetylphenyl)pyridine-3-carboxylic acid
CID 53229293
4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 53229665
1-[8-[3-(2-methylpropyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]ethanone
CID 148514138

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid (CID 116545176) is 3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid is CC(C)Cc1cccc(-c2cnccc2C(=O)O)c1.
What is the InChIKey of 3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid?
The InChIKey is JHYJBJAWFRJGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11(2)8-12-4-3-5-13(9-12)15-10-17-7-6-14(15)16(18)19/h3-7,9-11H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid?
3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpropyl)phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 116545176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).