5-bromo-1-fluoro-2-methoxy-3-nitrobenzene

C7H5BrFNO3 — CID 557159

IUPAC5-bromo-1-fluoro-2-methoxy-3-nitrobenzene
SMILESCOc1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5BrFNO3/c1-13-7-5(9)2-4(8)3-6(7)10(11)12/h2-3H,1H3
InChIKeyCVCAYLYLJKBSNV-UHFFFAOYSA-N
MW250.02 g/mol
LogP2.51
Rot. Bonds2

About 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene

5-bromo-1-fluoro-2-methoxy-3-nitrobenzene (PubChem CID 557159) has the molecular formula C7H5BrFNO3 and a molecular weight of 250.02 g/mol. Its IUPAC name is 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-1-fluoro-2-methoxy-3-nitrobenzene
PubChem CID557159
Molecular FormulaC7H5BrFNO3
Molecular Weight250.02 g/mol
Exact Mass248.94
IUPAC Name5-bromo-1-fluoro-2-methoxy-3-nitrobenzene
SMILESCOc1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5BrFNO3/c1-13-7-5(9)2-4(8)3-6(7)10(11)12/h2-3H,1H3
InChIKeyCVCAYLYLJKBSNV-UHFFFAOYSA-N
XLogP2.51
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.02
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene?
The IUPAC name of 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene (CID 557159) is 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene.
What is the SMILES notation for 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene?
The canonical SMILES for 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene is COc1c(F)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene?
The InChIKey is CVCAYLYLJKBSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO3/c1-13-7-5(9)2-4(8)3-6(7)10(11)12/h2-3H,1H3.
What are the key properties of 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene?
5-bromo-1-fluoro-2-methoxy-3-nitrobenzene has a molecular weight of 250.02 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-fluoro-2-methoxy-3-nitrobenzene is sourced from PubChem (CID 557159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).