2-bromo-1-methylimidazole-4,5-dicarbonitrile

C6H3BrN4 — CID 2779149

IUPAC2-bromo-1-methylimidazole-4,5-dicarbonitrile
SMILESCn1c(Br)nc(C#N)c1C#N
InChIInChI=1S/C6H3BrN4/c1-11-5(3-9)4(2-8)10-6(11)7/h1H3
InChIKeyROALCCYWMDMWON-UHFFFAOYSA-N
MW211.02 g/mol
LogP0.93
Rot. Bonds

About 2-bromo-1-methylimidazole-4,5-dicarbonitrile

2-bromo-1-methylimidazole-4,5-dicarbonitrile (PubChem CID 2779149) has the molecular formula C6H3BrN4 and a molecular weight of 211.02 g/mol. Its IUPAC name is 2-bromo-1-methylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-bromo-1-methylimidazole-4,5-dicarbonitrile
PubChem CID2779149
Molecular FormulaC6H3BrN4
Molecular Weight211.02 g/mol
Exact Mass209.95
IUPAC Name2-bromo-1-methylimidazole-4,5-dicarbonitrile
SMILESCn1c(Br)nc(C#N)c1C#N
InChIInChI=1S/C6H3BrN4/c1-11-5(3-9)4(2-8)10-6(11)7/h1H3
InChIKeyROALCCYWMDMWON-UHFFFAOYSA-N
XLogP0.93
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.02
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methylimidazole-4,5-dicarbonitrile?
The IUPAC name of 2-bromo-1-methylimidazole-4,5-dicarbonitrile (CID 2779149) is 2-bromo-1-methylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-bromo-1-methylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-bromo-1-methylimidazole-4,5-dicarbonitrile is Cn1c(Br)nc(C#N)c1C#N.
What is the InChIKey of 2-bromo-1-methylimidazole-4,5-dicarbonitrile?
The InChIKey is ROALCCYWMDMWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN4/c1-11-5(3-9)4(2-8)10-6(11)7/h1H3.
What are the key properties of 2-bromo-1-methylimidazole-4,5-dicarbonitrile?
2-bromo-1-methylimidazole-4,5-dicarbonitrile has a molecular weight of 211.02 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 2779149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).