6-bromo-6-methyl-1H-cyclohepta[d]imidazole

C9H9BrN2 — CID 143688936

IUPAC6-bromo-6-methyl-1H-cyclohepta[d]imidazole
SMILESCC1(Br)C=Cc2nc[nH]c2C=C1
InChIInChI=1S/C9H9BrN2/c1-9(10)4-2-7-8(3-5-9)12-6-11-7/h2-6H,1H3,(H,11,12)
InChIKeyUGJPILZYAMMREA-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.60
Rot. Bonds

About 6-bromo-6-methyl-1H-cyclohepta[d]imidazole

6-bromo-6-methyl-1H-cyclohepta[d]imidazole (PubChem CID 143688936) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is 6-bromo-6-methyl-1H-cyclohepta[d]imidazole.

Molecular Properties

Compound Name6-bromo-6-methyl-1H-cyclohepta[d]imidazole
PubChem CID143688936
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name6-bromo-6-methyl-1H-cyclohepta[d]imidazole
SMILESCC1(Br)C=Cc2nc[nH]c2C=C1
InChIInChI=1S/C9H9BrN2/c1-9(10)4-2-7-8(3-5-9)12-6-11-7/h2-6H,1H3,(H,11,12)
InChIKeyUGJPILZYAMMREA-UHFFFAOYSA-N
XLogP2.60
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-methyl-1H-cyclohepta[d]imidazole?
The IUPAC name of 6-bromo-6-methyl-1H-cyclohepta[d]imidazole (CID 143688936) is 6-bromo-6-methyl-1H-cyclohepta[d]imidazole.
What is the SMILES notation for 6-bromo-6-methyl-1H-cyclohepta[d]imidazole?
The canonical SMILES for 6-bromo-6-methyl-1H-cyclohepta[d]imidazole is CC1(Br)C=Cc2nc[nH]c2C=C1.
What is the InChIKey of 6-bromo-6-methyl-1H-cyclohepta[d]imidazole?
The InChIKey is UGJPILZYAMMREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-9(10)4-2-7-8(3-5-9)12-6-11-7/h2-6H,1H3,(H,11,12).
What are the key properties of 6-bromo-6-methyl-1H-cyclohepta[d]imidazole?
6-bromo-6-methyl-1H-cyclohepta[d]imidazole has a molecular weight of 225.09 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-methyl-1H-cyclohepta[d]imidazole is sourced from PubChem (CID 143688936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).