2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile

C17H17BrN2O — CID 115401805

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Oc2ccc(Br)cc2C(C)C)n1
InChIInChI=1S/C17H17BrN2O/c1-10(2)14-8-13(18)5-6-16(14)21-17-15(9-19)11(3)7-12(4)20-17/h5-8,10H,1-4H3
InChIKeyLPLNDABJHTWKFF-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.25
Rot. Bonds3

About 2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile

2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 115401805) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID115401805
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Oc2ccc(Br)cc2C(C)C)n1
InChIInChI=1S/C17H17BrN2O/c1-10(2)14-8-13(18)5-6-16(14)21-17-15(9-19)11(3)7-12(4)20-17/h5-8,10H,1-4H3
InChIKeyLPLNDABJHTWKFF-UHFFFAOYSA-N
XLogP5.25
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-dimethyl-2-(5-methyl-2-propan-2-ylphenoxy)pyridine-3-carbonitrile
CID 63511383
3-(4-bromo-2-propan-2-ylphenoxy)-2,5-dimethylpyrazine
CID 113302971
2-(2,4-dichlorophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 60699117
2-(2-chlorophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 61175739
2-(3,5-dichlorophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 60710655
4,6-dimethyl-2-(2-methylsulfanylphenoxy)pyridine-3-carbonitrile
CID 63649827
2-(3-bromo-5-fluorophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 81331685
4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672761
2-(2-chloro-4-nitrophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 60677946
2-bromo-6-(4-bromo-2-propan-2-ylphenoxy)pyridine
CID 113302880
2-(4-iodophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 61175544
3-bromo-2-(4-bromo-2-propan-2-ylphenoxy)pyridine
CID 115402194

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile (CID 115401805) is 2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(Oc2ccc(Br)cc2C(C)C)n1.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is LPLNDABJHTWKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-10(2)14-8-13(18)5-6-16(14)21-17-15(9-19)11(3)7-12(4)20-17/h5-8,10H,1-4H3.
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile?
2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 345.24 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 115401805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).