1-(3-bromopropyl)imidazole-4,5-dicarbonitrile

C8H7BrN4 — CID 112595068

IUPAC1-(3-bromopropyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCCBr)c1C#N
InChIInChI=1S/C8H7BrN4/c9-2-1-3-13-6-12-7(4-10)8(13)5-11/h6H,1-3H2
InChIKeyLAXFBCLMFGCAMP-UHFFFAOYSA-N
MW239.08 g/mol
LogP1.41
Rot. Bonds3

About 1-(3-bromopropyl)imidazole-4,5-dicarbonitrile

1-(3-bromopropyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595068) has the molecular formula C8H7BrN4 and a molecular weight of 239.08 g/mol. Its IUPAC name is 1-(3-bromopropyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(3-bromopropyl)imidazole-4,5-dicarbonitrile
PubChem CID112595068
Molecular FormulaC8H7BrN4
Molecular Weight239.08 g/mol
Exact Mass237.99
IUPAC Name1-(3-bromopropyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCCBr)c1C#N
InChIInChI=1S/C8H7BrN4/c9-2-1-3-13-6-12-7(4-10)8(13)5-11/h6H,1-3H2
InChIKeyLAXFBCLMFGCAMP-UHFFFAOYSA-N
XLogP1.41
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-bromopropyl)imidazole-4,5-dicarbonitrile 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

1-Methyl-1H-imidazole-4,5-dicarbonitrile
CID 583268
5-bromo-1-methyl-1H-imidazole-4-carbonitrile
CID 84049009
1-(2-Bromoethoxymethyl)imidazole-4,5-dicarbonitrile
CID 3006671
1-Ethyl-1H-imidazole-4,5-dicarbonitrile
CID 15721926
5-(bromomethyl)-1,4-dimethyl-1H-imidazole hydrobromide
CID 146082445
2-Bromo-1-methyl-1H-imidazole-4,5-dicarbonitrile
CID 2779149
1-(2,2,2-Trifluoroethyl)-1H-imidazole-4,5-dicarbonitrile
CID 11367647
3-(2,2-Difluoroethyl)-5-methylimidazole-4-carbonitrile
CID 58752973
1-(2-Fluoroethyl)imidazole-4,5-dicarbonitrile
CID 112595615
3-(2-Fluoroethyl)-5-methylimidazole-4-carbonitrile
CID 143165205
1-(1,2,2-Trifluoroethyl)imidazole-4,5-dicarbonitrile
CID 175474596
1-Propyl-1H-imidazole-4,5-dicarbonitrile
CID 15721928

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(3-bromopropyl)imidazole-4,5-dicarbonitrile (CID 112595068) is 1-(3-bromopropyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(3-bromopropyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(3-bromopropyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(CCCBr)c1C#N.
What is the InChIKey of 1-(3-bromopropyl)imidazole-4,5-dicarbonitrile?
The InChIKey is LAXFBCLMFGCAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4/c9-2-1-3-13-6-12-7(4-10)8(13)5-11/h6H,1-3H2.
What are the key properties of 1-(3-bromopropyl)imidazole-4,5-dicarbonitrile?
1-(3-bromopropyl)imidazole-4,5-dicarbonitrile has a molecular weight of 239.08 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).