(2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium

C7H6Br2FNO — CID 141022651

IUPAC(2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium
SMILESCc1cc(F)c(Br)c([NH2+][O-])c1Br
InChIInChI=1S/C7H6Br2FNO/c1-3-2-4(10)6(9)7(11-12)5(3)8/h2H,11H2,1H3
InChIKeyUMPBOYMWIOEQOO-UHFFFAOYSA-N
MW298.94 g/mol
LogP2.35
Rot. Bonds1

About (2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium

(2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium (PubChem CID 141022651) has the molecular formula C7H6Br2FNO and a molecular weight of 298.94 g/mol. Its IUPAC name is (2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium.

Molecular Properties

Compound Name(2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium
PubChem CID141022651
Molecular FormulaC7H6Br2FNO
Molecular Weight298.94 g/mol
Exact Mass296.88
IUPAC Name(2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium
SMILESCc1cc(F)c(Br)c([NH2+][O-])c1Br
InChIInChI=1S/C7H6Br2FNO/c1-3-2-4(10)6(9)7(11-12)5(3)8/h2H,11H2,1H3
InChIKeyUMPBOYMWIOEQOO-UHFFFAOYSA-N
XLogP2.35
TPSA39.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.94
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 (2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium?
The IUPAC name of (2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium (CID 141022651) is (2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium.
What is the SMILES notation for (2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium?
The canonical SMILES for (2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium is Cc1cc(F)c(Br)c([NH2+][O-])c1Br.
What is the InChIKey of (2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium?
The InChIKey is UMPBOYMWIOEQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2FNO/c1-3-2-4(10)6(9)7(11-12)5(3)8/h2H,11H2,1H3.
What are the key properties of (2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium?
(2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium has a molecular weight of 298.94 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromo-3-fluoro-5-methylphenyl)-oxidoazanium is sourced from PubChem (CID 141022651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).