5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole

C11H9BrFN3O3 — CID 113235255

IUPAC5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])c(Oc2ccc(F)cc2Br)n1C
InChIInChI=1S/C11H9BrFN3O3/c1-6-14-10(16(17)18)11(15(6)2)19-9-4-3-7(13)5-8(9)12/h3-5H,1-2H3
InChIKeyWCRQIRZLSVBLFN-UHFFFAOYSA-N
MW330.11 g/mol
LogP3.33
Rot. Bonds3

About 5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole

5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole (PubChem CID 113235255) has the molecular formula C11H9BrFN3O3 and a molecular weight of 330.11 g/mol. Its IUPAC name is 5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole.

Molecular Properties

Compound Name5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole
PubChem CID113235255
Molecular FormulaC11H9BrFN3O3
Molecular Weight330.11 g/mol
Exact Mass328.98
IUPAC Name5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])c(Oc2ccc(F)cc2Br)n1C
InChIInChI=1S/C11H9BrFN3O3/c1-6-14-10(16(17)18)11(15(6)2)19-9-4-3-7(13)5-8(9)12/h3-5H,1-2H3
InChIKeyWCRQIRZLSVBLFN-UHFFFAOYSA-N
XLogP3.33
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid
CID 103555167
2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid
CID 107732493
5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole
CID 66016157
2-(2-bromo-4-fluorophenoxy)-6-methyl-3-nitropyridine
CID 81133094
2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene
CID 115551202
2-bromo-4-fluoro-1-(2-nitrophenoxy)benzene
CID 9112165
5-(2-bromo-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758358
2-(2-bromo-4-fluorophenoxy)-5-nitropyridine
CID 24507910
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
4-(2-bromo-4-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 63672086
1-(2-bromo-4-fluorophenoxy)-5-fluoro-4-iodo-2-nitrobenzene
CID 66086759
1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene
CID 63749354

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole?
The IUPAC name of 5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole (CID 113235255) is 5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole.
What is the SMILES notation for 5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole?
The canonical SMILES for 5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole is Cc1nc([N+](=O)[O-])c(Oc2ccc(F)cc2Br)n1C.
What is the InChIKey of 5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole?
The InChIKey is WCRQIRZLSVBLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O3/c1-6-14-10(16(17)18)11(15(6)2)19-9-4-3-7(13)5-8(9)12/h3-5H,1-2H3.
What are the key properties of 5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole?
5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole has a molecular weight of 330.11 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole is sourced from PubChem (CID 113235255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).