4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole

C8H9BrN4 — CID 138115354

IUPAC4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole
SMILESCn1cncc1-c1c(Br)ncn1C
InChIInChI=1S/C8H9BrN4/c1-12-4-10-3-6(12)7-8(9)11-5-13(7)2/h3-5H,1-2H3
InChIKeyLFSHVAWYFKFROT-UHFFFAOYSA-N
MW241.09 g/mol
LogP1.58
Rot. Bonds1

About 4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole

4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole (PubChem CID 138115354) has the molecular formula C8H9BrN4 and a molecular weight of 241.09 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole.

Molecular Properties

Compound Name4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole
PubChem CID138115354
Molecular FormulaC8H9BrN4
Molecular Weight241.09 g/mol
Exact Mass240.00
IUPAC Name4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole
SMILESCn1cncc1-c1c(Br)ncn1C
InChIInChI=1S/C8H9BrN4/c1-12-4-10-3-6(12)7-8(9)11-5-13(7)2/h3-5H,1-2H3
InChIKeyLFSHVAWYFKFROT-UHFFFAOYSA-N
XLogP1.58
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole?
The IUPAC name of 4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole (CID 138115354) is 4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole.
What is the SMILES notation for 4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole?
The canonical SMILES for 4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole is Cn1cncc1-c1c(Br)ncn1C.
What is the InChIKey of 4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole?
The InChIKey is LFSHVAWYFKFROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4/c1-12-4-10-3-6(12)7-8(9)11-5-13(7)2/h3-5H,1-2H3.
What are the key properties of 4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole?
4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole has a molecular weight of 241.09 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-(3-methylimidazol-4-yl)imidazole is sourced from PubChem (CID 138115354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).