2-bromo-1H-imidazole-4,5-dicarbonitrile

C5HBrN4 — CID 2779148

IUPAC2-bromo-1H-imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc(Br)[nH]c1C#N
InChIInChI=1S/C5HBrN4/c6-5-9-3(1-7)4(2-8)10-5/h(H,9,10)
InChIKeyWMPWSWMSTJAAPF-UHFFFAOYSA-N
MW196.99 g/mol
LogP0.92
Rot. Bonds

About 2-bromo-1H-imidazole-4,5-dicarbonitrile

2-bromo-1H-imidazole-4,5-dicarbonitrile (PubChem CID 2779148) has the molecular formula C5HBrN4 and a molecular weight of 196.99 g/mol. Its IUPAC name is 2-bromo-1H-imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-bromo-1H-imidazole-4,5-dicarbonitrile
PubChem CID2779148
Molecular FormulaC5HBrN4
Molecular Weight196.99 g/mol
Exact Mass195.94
IUPAC Name2-bromo-1H-imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc(Br)[nH]c1C#N
InChIInChI=1S/C5HBrN4/c6-5-9-3(1-7)4(2-8)10-5/h(H,9,10)
InChIKeyWMPWSWMSTJAAPF-UHFFFAOYSA-N
XLogP0.92
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.99
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1H-imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-bromo-1H-imidazole-4,5-dicarbonitrile (CID 2779148) is 2-bromo-1H-imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-bromo-1H-imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-bromo-1H-imidazole-4,5-dicarbonitrile is N#Cc1nc(Br)[nH]c1C#N.
What is the InChIKey of 2-bromo-1H-imidazole-4,5-dicarbonitrile?
The InChIKey is WMPWSWMSTJAAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HBrN4/c6-5-9-3(1-7)4(2-8)10-5/h(H,9,10).
What are the key properties of 2-bromo-1H-imidazole-4,5-dicarbonitrile?
2-bromo-1H-imidazole-4,5-dicarbonitrile has a molecular weight of 196.99 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1H-imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 2779148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).