2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile

C15H14BrN5 — CID 159023503

IUPAC2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile
SMILESCn1ccnc1-c1ccc(C#N)cc1.Cn1ccnc1Br
InChIInChI=1S/C11H9N3.C4H5BrN2/c1-14-7-6-13-11(14)10-4-2-9(8-12)3-5-10;1-7-3-2-6-4(7)5/h2-7H,1H3;2-3H,1H3
InChIKeyJTZQCCYLOCUWEU-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.14
Rot. Bonds1

About 2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile

2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile (PubChem CID 159023503) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile
PubChem CID159023503
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile
SMILESCn1ccnc1-c1ccc(C#N)cc1.Cn1ccnc1Br
InChIInChI=1S/C11H9N3.C4H5BrN2/c1-14-7-6-13-11(14)10-4-2-9(8-12)3-5-10;1-7-3-2-6-4(7)5/h2-7H,1H3;2-3H,1H3
InChIKeyJTZQCCYLOCUWEU-UHFFFAOYSA-N
XLogP3.14
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)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 2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile?
The IUPAC name of 2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile (CID 159023503) is 2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile.
What is the SMILES notation for 2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile?
The canonical SMILES for 2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile is Cn1ccnc1-c1ccc(C#N)cc1.Cn1ccnc1Br.
What is the InChIKey of 2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile?
The InChIKey is JTZQCCYLOCUWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3.C4H5BrN2/c1-14-7-6-13-11(14)10-4-2-9(8-12)3-5-10;1-7-3-2-6-4(7)5/h2-7H,1H3;2-3H,1H3.
What are the key properties of 2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile?
2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile has a molecular weight of 344.22 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methylimidazole;4-(1-methylimidazol-2-yl)benzonitrile is sourced from PubChem (CID 159023503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).