1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole

C9H12BrN3O2 — CID 65008036

IUPAC1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(CC2(CBr)CCC2)cn1
InChIInChI=1S/C9H12BrN3O2/c10-5-9(2-1-3-9)6-12-4-8(11-7-12)13(14)15/h4,7H,1-3,5-6H2
InChIKeyWWTWHBJGJOGENJ-UHFFFAOYSA-N
MW274.12 g/mol
LogP2.36
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole

1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole (PubChem CID 65008036) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole
PubChem CID65008036
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(CC2(CBr)CCC2)cn1
InChIInChI=1S/C9H12BrN3O2/c10-5-9(2-1-3-9)6-12-4-8(11-7-12)13(14)15/h4,7H,1-3,5-6H2
InChIKeyWWTWHBJGJOGENJ-UHFFFAOYSA-N
XLogP2.36
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole (CID 65008036) is 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole is O=[N+]([O-])c1cn(CC2(CBr)CCC2)cn1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole?
The InChIKey is WWTWHBJGJOGENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c10-5-9(2-1-3-9)6-12-4-8(11-7-12)13(14)15/h4,7H,1-3,5-6H2.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole?
1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole has a molecular weight of 274.12 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole is sourced from PubChem (CID 65008036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).