1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene

C13H9BrFNO4 — CID 114673044

IUPAC1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene
SMILESCOc1cccc(Oc2cc(Br)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H9BrFNO4/c1-19-10-3-2-4-11(13(10)16(17)18)20-12-7-8(14)5-6-9(12)15/h2-7H,1H3
InChIKeyVNFCSGTYGQMVIY-UHFFFAOYSA-N
MW342.12 g/mol
LogP4.30
Rot. Bonds4

About 1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene

1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene (PubChem CID 114673044) has the molecular formula C13H9BrFNO4 and a molecular weight of 342.12 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene
PubChem CID114673044
Molecular FormulaC13H9BrFNO4
Molecular Weight342.12 g/mol
Exact Mass340.97
IUPAC Name1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene
SMILESCOc1cccc(Oc2cc(Br)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H9BrFNO4/c1-19-10-3-2-4-11(13(10)16(17)18)20-12-7-8(14)5-6-9(12)15/h2-7H,1H3
InChIKeyVNFCSGTYGQMVIY-UHFFFAOYSA-N
XLogP4.30
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene?
The IUPAC name of 1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene (CID 114673044) is 1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene?
The canonical SMILES for 1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene is COc1cccc(Oc2cc(Br)ccc2F)c1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene?
The InChIKey is VNFCSGTYGQMVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO4/c1-19-10-3-2-4-11(13(10)16(17)18)20-12-7-8(14)5-6-9(12)15/h2-7H,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene?
1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene has a molecular weight of 342.12 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenoxy)-3-methoxy-2-nitrobenzene is sourced from PubChem (CID 114673044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).