4-(4-bromobut-1-ynyl)-1H-benzimidazole

C11H9BrN2 — CID 170466223

IUPAC4-(4-bromobut-1-ynyl)-1H-benzimidazole
SMILESBrCCC#Cc1cccc2[nH]cnc12
InChIInChI=1S/C11H9BrN2/c12-7-2-1-4-9-5-3-6-10-11(9)14-8-13-10/h3,5-6,8H,2,7H2,(H,13,14)
InChIKeyNNSLGPGJFLIDPH-UHFFFAOYSA-N
MW249.11 g/mol
LogP2.70
Rot. Bonds1

About 4-(4-bromobut-1-ynyl)-1H-benzimidazole

4-(4-bromobut-1-ynyl)-1H-benzimidazole (PubChem CID 170466223) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)-1H-benzimidazole
PubChem CID170466223
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name4-(4-bromobut-1-ynyl)-1H-benzimidazole
SMILESBrCCC#Cc1cccc2[nH]cnc12
InChIInChI=1S/C11H9BrN2/c12-7-2-1-4-9-5-3-6-10-11(9)14-8-13-10/h3,5-6,8H,2,7H2,(H,13,14)
InChIKeyNNSLGPGJFLIDPH-UHFFFAOYSA-N
XLogP2.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(4-bromobut-1-ynyl)-1H-benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-bromobut-1-ynyl)-2-chloropyridine
CID 170465544
1H-benzimidazol-4-ol;hydrobromide
CID 23367367
2-(4-bromobut-1-ynyl)-6-fluoroaniline
CID 170465773
1-(4-bromobut-1-ynyl)-2-ethoxybenzene
CID 170465998
3-(1H-benzimidazol-4-yl)prop-2-en-1-amine
CID 169463683
1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene
CID 170465903
2-(1H-benzimidazol-4-yl)propan-2-ol
CID 117277327
3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 170320565
3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde
CID 170465978
3-(4-bromobut-1-ynyl)-2,5-dichloropyridine
CID 170465817
O-(1H-benzimidazol-4-ylmethyl)hydroxylamine
CID 117276188
bis(1H-benzimidazol-4-yl)methanethione
CID 174817442

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-ynyl)-1H-benzimidazole?
The IUPAC name of 4-(4-bromobut-1-ynyl)-1H-benzimidazole (CID 170466223) is 4-(4-bromobut-1-ynyl)-1H-benzimidazole.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)-1H-benzimidazole?
The canonical SMILES for 4-(4-bromobut-1-ynyl)-1H-benzimidazole is BrCCC#Cc1cccc2[nH]cnc12.
What is the InChIKey of 4-(4-bromobut-1-ynyl)-1H-benzimidazole?
The InChIKey is NNSLGPGJFLIDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c12-7-2-1-4-9-5-3-6-10-11(9)14-8-13-10/h3,5-6,8H,2,7H2,(H,13,14).
What are the key properties of 4-(4-bromobut-1-ynyl)-1H-benzimidazole?
4-(4-bromobut-1-ynyl)-1H-benzimidazole has a molecular weight of 249.11 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)-1H-benzimidazole is sourced from PubChem (CID 170466223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).