2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene

C13H9BrFNO3 — CID 115551202

IUPAC2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene
SMILESCc1cccc([N+](=O)[O-])c1Oc1ccc(F)cc1Br
InChIInChI=1S/C13H9BrFNO3/c1-8-3-2-4-11(16(17)18)13(8)19-12-6-5-9(15)7-10(12)14/h2-7H,1H3
InChIKeyZMDADSXEZQORDH-UHFFFAOYSA-N
MW326.12 g/mol
LogP4.60
Rot. Bonds3

About 2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene

2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene (PubChem CID 115551202) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene
PubChem CID115551202
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Name2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene
SMILESCc1cccc([N+](=O)[O-])c1Oc1ccc(F)cc1Br
InChIInChI=1S/C13H9BrFNO3/c1-8-3-2-4-11(16(17)18)13(8)19-12-6-5-9(15)7-10(12)14/h2-7H,1H3
InChIKeyZMDADSXEZQORDH-UHFFFAOYSA-N
XLogP4.60
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
2-bromo-4-fluoro-1-(2-nitrophenoxy)benzene
CID 9112165
2-(2-bromo-4-fluorophenoxy)-6-methyl-3-nitropyridine
CID 81133094
1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 81495787
(1R)-1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 81495973
4-(2-bromo-4-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 63672086
5-bromo-2-[2-(bromomethyl)-4-fluorophenoxy]-1-methyl-3-nitrobenzene
CID 107088833
(1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
CID 104831905
1-(2-bromo-4-fluorophenoxy)-5-fluoro-4-iodo-2-nitrobenzene
CID 66086759
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
2-(2-bromo-6-nitrophenoxy)-5-fluorobenzenecarboximidamide
CID 81495763

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene (CID 115551202) is 2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene is Cc1cccc([N+](=O)[O-])c1Oc1ccc(F)cc1Br.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene?
The InChIKey is ZMDADSXEZQORDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c1-8-3-2-4-11(16(17)18)13(8)19-12-6-5-9(15)7-10(12)14/h2-7H,1H3.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene?
2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene has a molecular weight of 326.12 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene is sourced from PubChem (CID 115551202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).