2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile

C8H7BrN4 — CID 145314883

IUPAC2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile
SMILES[H]/N=C(C)/C=C(/Br)c1ncc(C#N)[nH]1
InChIInChI=1S/C8H7BrN4/c1-5(11)2-7(9)8-12-4-6(3-10)13-8/h2,4,11H,1H3,(H,12,13)/b7-2+,11-5+
InChIKeyGDBQPKUIMXEKCW-YGXIFAHASA-N
MW239.08 g/mol
LogP2.06
Rot. Bonds2

About 2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile

2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile (PubChem CID 145314883) has the molecular formula C8H7BrN4 and a molecular weight of 239.08 g/mol. Its IUPAC name is 2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile
PubChem CID145314883
Molecular FormulaC8H7BrN4
Molecular Weight239.08 g/mol
Exact Mass237.99
IUPAC Name2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile
SMILES[H]/N=C(C)/C=C(/Br)c1ncc(C#N)[nH]1
InChIInChI=1S/C8H7BrN4/c1-5(11)2-7(9)8-12-4-6(3-10)13-8/h2,4,11H,1H3,(H,12,13)/b7-2+,11-5+
InChIKeyGDBQPKUIMXEKCW-YGXIFAHASA-N
XLogP2.06
TPSA76.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-1H-imidazol-2-yl)acetonitrile
CID 23151625
4-Cyano-2-methyl-1H-imidazole
CID 14517197
2,4-Dicyanoimidazole
CID 53421655
(Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine
CID 139357886
2-propyl-1H-imidazole-5-carbonitrile
CID 57182484
2-tert-butyl-1H-imidazole-5-carbonitrile
CID 58994386
6-(5-methyl-1H-imidazol-2-yl)-2-(4-methylimidazol-2-ylidene)-3H-pyridine
CID 67327702
(2Z)-6-(5-methyl-1H-imidazol-2-yl)-2-(4-methylimidazol-2-ylidene)-3H-pyridine
CID 67327890
3-(5-ethenyl-1H-imidazol-2-yl)prop-2-enenitrile
CID 68438859
CID 69866974
CID 69866974
2-prop-2-enyl-1H-imidazole-5-carbonitrile
CID 69928351
2-but-3-enyl-1H-imidazole-5-carbonitrile
CID 69972006

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile (CID 145314883) is 2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile is [H]/N=C(C)/C=C(/Br)c1ncc(C#N)[nH]1.
What is the InChIKey of 2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile?
The InChIKey is GDBQPKUIMXEKCW-YGXIFAHASA-N. The full InChI is InChI=1S/C8H7BrN4/c1-5(11)2-7(9)8-12-4-6(3-10)13-8/h2,4,11H,1H3,(H,12,13)/b7-2+,11-5+.
What are the key properties of 2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile?
2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile has a molecular weight of 239.08 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 145314883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).