3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile

C29H33BrN4O — CID 158181451

IUPAC3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile
SMILESCC(C)(C)c1ccc(Br)c(C#N)n1.Cc1cc(C)c(Oc2ccc(C(C)(C)C)nc2C#N)c(C)c1
InChIInChI=1S/C19H22N2O.C10H11BrN2/c1-12-9-13(2)18(14(3)10-12)22-16-7-8-17(19(4,5)6)21-15(16)11-20;1-10(2,3)9-5-4-7(11)8(6-12)13-9/h7-10H,1-6H3;4-5H,1-3H3
InChIKeyFYQLFBCRWDJSCT-UHFFFAOYSA-N
MW533.51 g/mol
LogP7.98
Rot. Bonds2

About 3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile

3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile (PubChem CID 158181451) has the molecular formula C29H33BrN4O and a molecular weight of 533.51 g/mol. Its IUPAC name is 3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile
PubChem CID158181451
Molecular FormulaC29H33BrN4O
Molecular Weight533.51 g/mol
Exact Mass532.18
IUPAC Name3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile
SMILESCC(C)(C)c1ccc(Br)c(C#N)n1.Cc1cc(C)c(Oc2ccc(C(C)(C)C)nc2C#N)c(C)c1
InChIInChI=1S/C19H22N2O.C10H11BrN2/c1-12-9-13(2)18(14(3)10-12)22-16-7-8-17(19(4,5)6)21-15(16)11-20;1-10(2,3)9-5-4-7(11)8(6-12)13-9/h7-10H,1-6H3;4-5H,1-3H3
InChIKeyFYQLFBCRWDJSCT-UHFFFAOYSA-N
XLogP7.98
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile?
The IUPAC name of 3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile (CID 158181451) is 3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile?
The canonical SMILES for 3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile is CC(C)(C)c1ccc(Br)c(C#N)n1.Cc1cc(C)c(Oc2ccc(C(C)(C)C)nc2C#N)c(C)c1.
What is the InChIKey of 3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile?
The InChIKey is FYQLFBCRWDJSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O.C10H11BrN2/c1-12-9-13(2)18(14(3)10-12)22-16-7-8-17(19(4,5)6)21-15(16)11-20;1-10(2,3)9-5-4-7(11)8(6-12)13-9/h7-10H,1-6H3;4-5H,1-3H3.
What are the key properties of 3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile?
3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile has a molecular weight of 533.51 g/mol, XLogP of 7.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-tert-butylpyridine-2-carbonitrile;6-tert-butyl-3-(2,4,6-trimethylphenoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 158181451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).