4-[(2-bromo-4-pyridinyl)methyl]benzonitrile

C13H9BrN2 — CID 156871097

IUPAC4-[(2-bromo-4-pyridinyl)methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ccnc(Br)c2)cc1
InChIInChI=1S/C13H9BrN2/c14-13-8-12(5-6-16-13)7-10-1-3-11(9-15)4-2-10/h1-6,8H,7H2
InChIKeyGNNYYIOJSOMLTK-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.31
Rot. Bonds2

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

4-[(2-bromo-4-pyridinyl)methyl]benzonitrile (PubChem CID 156871097) has the molecular formula C13H9BrN2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-4-pyridinyl)methyl]benzonitrile
PubChem CID156871097
Molecular FormulaC13H9BrN2
Molecular Weight273.13 g/mol
Exact Mass271.99
IUPAC Name4-[(2-bromo-4-pyridinyl)methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ccnc(Br)c2)cc1
InChIInChI=1S/C13H9BrN2/c14-13-8-12(5-6-16-13)7-10-1-3-11(9-15)4-2-10/h1-6,8H,7H2
InChIKeyGNNYYIOJSOMLTK-UHFFFAOYSA-N
XLogP3.31
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(4-cyanophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 66612711
4-(4-benzyl-2-pyridinyl)benzonitrile
CID 162708682
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[(4-bromo-2-pyridinyl)oxymethyl]benzonitrile
CID 177255631
2-bromo-4-(bromomethyl)pyridine;hydrochloride
CID 66569513
4-[[4-(methylamino)phenyl]methyl]benzonitrile
CID 147207222
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile
CID 134956845
2-(2-bromo-4-pyridinyl)acetaldehyde;hydrobromide
CID 87343440
4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 166605362
4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile
CID 141479318
4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile
CID 134365859

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile?
The IUPAC name of 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile (CID 156871097) is 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile is N#Cc1ccc(Cc2ccnc(Br)c2)cc1.
What is the InChIKey of 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile?
The InChIKey is GNNYYIOJSOMLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2/c14-13-8-12(5-6-16-13)7-10-1-3-11(9-15)4-2-10/h1-6,8H,7H2.
What are the key properties of 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile?
4-[(2-bromo-4-pyridinyl)methyl]benzonitrile has a molecular weight of 273.13 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 156871097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).