4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile

C13H9BrN2O — CID 47808098

IUPAC4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccnc2Br)cc1
InChIInChI=1S/C13H9BrN2O/c14-13-12(2-1-7-16-13)17-9-11-5-3-10(8-15)4-6-11/h1-7H,9H2
InChIKeyZJDSNOCJBWYKMH-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.29
Rot. Bonds3

About 4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile

4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile (PubChem CID 47808098) has the molecular formula C13H9BrN2O and a molecular weight of 289.13 g/mol. Its IUPAC name is 4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile
PubChem CID47808098
Molecular FormulaC13H9BrN2O
Molecular Weight289.13 g/mol
Exact Mass287.99
IUPAC Name4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccnc2Br)cc1
InChIInChI=1S/C13H9BrN2O/c14-13-12(2-1-7-16-13)17-9-11-5-3-10(8-15)4-6-11/h1-7H,9H2
InChIKeyZJDSNOCJBWYKMH-UHFFFAOYSA-N
XLogP3.29
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 63036941
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
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CID 177255631
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
2-bromo-3-[(3-fluoro-4-methoxyphenyl)methoxy]pyridine
CID 62047655
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile
CID 70478494
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43081608
4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 2440173
4-[(6-fluoro-2-pyridinyl)oxymethyl]benzonitrile
CID 59255294
2-[(4-cyanophenyl)methoxy]-N-pyridin-3-ylbenzamide
CID 118911656

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile (CID 47808098) is 4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile is N#Cc1ccc(COc2cccnc2Br)cc1.
What is the InChIKey of 4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile?
The InChIKey is ZJDSNOCJBWYKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O/c14-13-12(2-1-7-16-13)17-9-11-5-3-10(8-15)4-6-11/h1-7H,9H2.
What are the key properties of 4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile?
4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile has a molecular weight of 289.13 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile is sourced from PubChem (CID 47808098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).