4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile

C13H9BrN2O — CID 105368203

IUPAC4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile
SMILESCc1cnc(Oc2ccc(C#N)cc2)c(Br)c1
InChIInChI=1S/C13H9BrN2O/c1-9-6-12(14)13(16-8-9)17-11-4-2-10(7-15)3-5-11/h2-6,8H,1H3
InChIKeyOJJPQUBLVVBEGA-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.82
Rot. Bonds2

About 4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile

4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile (PubChem CID 105368203) has the molecular formula C13H9BrN2O and a molecular weight of 289.13 g/mol. Its IUPAC name is 4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile
PubChem CID105368203
Molecular FormulaC13H9BrN2O
Molecular Weight289.13 g/mol
Exact Mass287.99
IUPAC Name4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile
SMILESCc1cnc(Oc2ccc(C#N)cc2)c(Br)c1
InChIInChI=1S/C13H9BrN2O/c1-9-6-12(14)13(16-8-9)17-11-4-2-10(7-15)3-5-11/h2-6,8H,1H3
InChIKeyOJJPQUBLVVBEGA-UHFFFAOYSA-N
XLogP3.82
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-amino-5-methyl-2-pyridinyl)oxy]benzonitrile
CID 66280001
3-bromo-2-(4-fluorophenoxy)-5-methylpyridine
CID 105368202
4-[(5-bromo-3-chloro-2-pyridinyl)oxy]benzonitrile
CID 103583574
3-bromo-2-(3,4-difluorophenoxy)-5-methylpyridine
CID 105368266
3-bromo-2-(4-chloro-3-methylphenoxy)-5-methylpyridine
CID 105368164
5-[(3-bromo-5-methyl-2-pyridinyl)oxy]-2-methoxyaniline
CID 103201979
2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-5-methoxyaniline
CID 105367213
3-bromo-5-methyl-2-(2-phenoxyethoxy)pyridine
CID 105368231
2-[(3-bromo-5-methyl-2-pyridinyl)oxy]phenol
CID 105367477
3-bromo-2-(2,5-dibromo-4-methoxyphenoxy)-5-methylpyridine
CID 105368353
3-bromo-2-(2-bromo-4-chlorophenoxy)-5-methylpyridine
CID 105368214
3-[(3-bromo-5-methyl-2-pyridinyl)oxy]-2-methylaniline
CID 105367219

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile?
The IUPAC name of 4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile (CID 105368203) is 4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile is Cc1cnc(Oc2ccc(C#N)cc2)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile?
The InChIKey is OJJPQUBLVVBEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O/c1-9-6-12(14)13(16-8-9)17-11-4-2-10(7-15)3-5-11/h2-6,8H,1H3.
What are the key properties of 4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile?
4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile has a molecular weight of 289.13 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 105368203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).