2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid

C17H19NO2 — CID 66780485

IUPAC2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid
SMILESCc1cccnc1-c1cccc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C17H19NO2/c1-11-7-6-10-18-15(11)12-8-5-9-13(16(19)20)14(12)17(2,3)4/h5-10H,1-4H3,(H,19,20)
InChIKeyKJSSIXIXEIMNCU-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.05
Rot. Bonds2

About 2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid

2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid (PubChem CID 66780485) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid
PubChem CID66780485
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid
SMILESCc1cccnc1-c1cccc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C17H19NO2/c1-11-7-6-10-18-15(11)12-8-5-9-13(16(19)20)14(12)17(2,3)4/h5-10H,1-4H3,(H,19,20)
InChIKeyKJSSIXIXEIMNCU-UHFFFAOYSA-N
XLogP4.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid
CID 126508510
2-tert-butyl-3-(4-methylphenyl)benzoic acid
CID 67187247
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid
CID 60998230
2-tert-butylpyridine-3-carboxylic acid
CID 20815660
2,3-ditert-butylbenzoic acid
CID 19875149
2-(5,6,7,8-tetrahydronaphthalen-1-yl)pyridine-3-carboxylic acid
CID 70407654
2,3-ditert-butyl-4-methylbenzoic acid
CID 141044713
2-methylpyridine-3-carboxylic acid;hydroiodide
CID 70394156
2-(2-methylbut-3-en-2-yl)pyridine-3-carboxylic acid
CID 89358135
2-(2-chlorophenyl)pyridine-3-carboxylic acid
CID 52983918
2,3-dimethylpyridine;2-pyridin-2-ylpyridine-3-carboxylic acid;ruthenium
CID 175593877
2-fluoro-6-(3-methyl-2-pyridinyl)benzaldehyde
CID 172968774

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid?
The IUPAC name of 2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid (CID 66780485) is 2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid?
The canonical SMILES for 2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid is Cc1cccnc1-c1cccc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid?
The InChIKey is KJSSIXIXEIMNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-7-6-10-18-15(11)12-8-5-9-13(16(19)20)14(12)17(2,3)4/h5-10H,1-4H3,(H,19,20).
What are the key properties of 2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid?
2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid has a molecular weight of 269.34 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid is sourced from PubChem (CID 66780485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).