2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile

C17H18N2 — CID 67155708

IUPAC2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(CC#N)cn2)cc1
InChIInChI=1S/C17H18N2/c1-17(2,3)15-7-5-14(6-8-15)16-9-4-13(10-11-18)12-19-16/h4-9,12H,10H2,1-3H3
InChIKeyKSWXBRSSNLJGPT-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.11
Rot. Bonds2

About 2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile

2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile (PubChem CID 67155708) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile
PubChem CID67155708
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(CC#N)cn2)cc1
InChIInChI=1S/C17H18N2/c1-17(2,3)15-7-5-14(6-8-15)16-9-4-13(10-11-18)12-19-16/h4-9,12H,10H2,1-3H3
InChIKeyKSWXBRSSNLJGPT-UHFFFAOYSA-N
XLogP4.11
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile (CID 67155708) is 2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile is CC(C)(C)c1ccc(-c2ccc(CC#N)cn2)cc1.
What is the InChIKey of 2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile?
The InChIKey is KSWXBRSSNLJGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-17(2,3)15-7-5-14(6-8-15)16-9-4-13(10-11-18)12-19-16/h4-9,12H,10H2,1-3H3.
What are the key properties of 2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile?
2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile has a molecular weight of 250.34 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 67155708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).