4-[(5-bromoimidazol-1-yl)methyl]benzonitrile

C11H8BrN3 — CID 45103910

IUPAC4-[(5-bromoimidazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2Br)cc1
InChIInChI=1S/C11H8BrN3/c12-11-6-14-8-15(11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,7H2
InChIKeyMHDGKGCOBILXLM-UHFFFAOYSA-N
MW262.11 g/mol
LogP2.57
Rot. Bonds2

About 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile

4-[(5-bromoimidazol-1-yl)methyl]benzonitrile (PubChem CID 45103910) has the molecular formula C11H8BrN3 and a molecular weight of 262.11 g/mol. Its IUPAC name is 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-bromoimidazol-1-yl)methyl]benzonitrile
PubChem CID45103910
Molecular FormulaC11H8BrN3
Molecular Weight262.11 g/mol
Exact Mass260.99
IUPAC Name4-[(5-bromoimidazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2Br)cc1
InChIInChI=1S/C11H8BrN3/c12-11-6-14-8-15(11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,7H2
InChIKeyMHDGKGCOBILXLM-UHFFFAOYSA-N
XLogP2.57
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile (CID 45103910) is 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2cncc2Br)cc1.
What is the InChIKey of 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile?
The InChIKey is MHDGKGCOBILXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3/c12-11-6-14-8-15(11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,7H2.
What are the key properties of 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile?
4-[(5-bromoimidazol-1-yl)methyl]benzonitrile has a molecular weight of 262.11 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 45103910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).