2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile

C12H4Br2N6 — CID 168609630

IUPAC2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Br)cc2[nH]cnc2c1Br
InChIInChI=1S/C12H4Br2N6/c13-7-1-8-12(19-5-18-8)10(14)11(7)20-9(4-17)6(2-15)3-16/h1,5,20H,(H,18,19)
InChIKeyQFVGFQFYTHGFCY-UHFFFAOYSA-N
MW392.01 g/mol
LogP3.32
Rot. Bonds2

About 2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609630) has the molecular formula C12H4Br2N6 and a molecular weight of 392.01 g/mol. Its IUPAC name is 2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168609630
Molecular FormulaC12H4Br2N6
Molecular Weight392.01 g/mol
Exact Mass389.89
IUPAC Name2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Br)cc2[nH]cnc2c1Br
InChIInChI=1S/C12H4Br2N6/c13-7-1-8-12(19-5-18-8)10(14)11(7)20-9(4-17)6(2-15)3-16/h1,5,20H,(H,18,19)
InChIKeyQFVGFQFYTHGFCY-UHFFFAOYSA-N
XLogP3.32
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.01
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile 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-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168609630) is 2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(Br)cc2[nH]cnc2c1Br.
What is the InChIKey of 2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is QFVGFQFYTHGFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2N6/c13-7-1-8-12(19-5-18-8)10(14)11(7)20-9(4-17)6(2-15)3-16/h1,5,20H,(H,18,19).
What are the key properties of 2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 392.01 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).