3-bromo-2-fluoro-5-methoxy-6-nitroaniline

C7H6BrFN2O3 — CID 126673779

IUPAC3-bromo-2-fluoro-5-methoxy-6-nitroaniline
SMILESCOc1cc(Br)c(F)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H6BrFN2O3/c1-14-4-2-3(8)5(9)6(10)7(4)11(12)13/h2H,10H2,1H3
InChIKeyZYQXDZXCKKEFPM-UHFFFAOYSA-N
MW265.04 g/mol
LogP2.09
Rot. Bonds2

About 3-bromo-2-fluoro-5-methoxy-6-nitroaniline

3-bromo-2-fluoro-5-methoxy-6-nitroaniline (PubChem CID 126673779) has the molecular formula C7H6BrFN2O3 and a molecular weight of 265.04 g/mol. Its IUPAC name is 3-bromo-2-fluoro-5-methoxy-6-nitroaniline.

Molecular Properties

Compound Name3-bromo-2-fluoro-5-methoxy-6-nitroaniline
PubChem CID126673779
Molecular FormulaC7H6BrFN2O3
Molecular Weight265.04 g/mol
Exact Mass263.95
IUPAC Name3-bromo-2-fluoro-5-methoxy-6-nitroaniline
SMILESCOc1cc(Br)c(F)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H6BrFN2O3/c1-14-4-2-3(8)5(9)6(10)7(4)11(12)13/h2H,10H2,1H3
InChIKeyZYQXDZXCKKEFPM-UHFFFAOYSA-N
XLogP2.09
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.04
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 3-bromo-2-fluoro-5-methoxy-6-nitroaniline?
The IUPAC name of 3-bromo-2-fluoro-5-methoxy-6-nitroaniline (CID 126673779) is 3-bromo-2-fluoro-5-methoxy-6-nitroaniline.
What is the SMILES notation for 3-bromo-2-fluoro-5-methoxy-6-nitroaniline?
The canonical SMILES for 3-bromo-2-fluoro-5-methoxy-6-nitroaniline is COc1cc(Br)c(F)c(N)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-2-fluoro-5-methoxy-6-nitroaniline?
The InChIKey is ZYQXDZXCKKEFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFN2O3/c1-14-4-2-3(8)5(9)6(10)7(4)11(12)13/h2H,10H2,1H3.
What are the key properties of 3-bromo-2-fluoro-5-methoxy-6-nitroaniline?
3-bromo-2-fluoro-5-methoxy-6-nitroaniline has a molecular weight of 265.04 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-5-methoxy-6-nitroaniline is sourced from PubChem (CID 126673779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).