[2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium

C10H8BrN2O2+ — CID 6334111

IUPAC[2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium
SMILESN=[N+]=CC(=O)C1OC1c1ccc(Br)cc1
InChIInChI=1S/C10H8BrN2O2/c11-7-3-1-6(2-4-7)9-10(15-9)8(14)5-13-12/h1-5,9-10,12H/q+1
InChIKeyUHHAVUUFPXONRC-UHFFFAOYSA-N
MW268.09 g/mol
LogP1.77
Rot. Bonds3

About [2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium

[2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium (PubChem CID 6334111) has the molecular formula C10H8BrN2O2+ and a molecular weight of 268.09 g/mol. Its IUPAC name is [2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium.

Molecular Properties

Compound Name[2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium
PubChem CID6334111
Molecular FormulaC10H8BrN2O2+
Molecular Weight268.09 g/mol
Exact Mass266.98
IUPAC Name[2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium
SMILESN=[N+]=CC(=O)C1OC1c1ccc(Br)cc1
InChIInChI=1S/C10H8BrN2O2/c11-7-3-1-6(2-4-7)9-10(15-9)8(14)5-13-12/h1-5,9-10,12H/q+1
InChIKeyUHHAVUUFPXONRC-UHFFFAOYSA-N
XLogP1.77
TPSA67.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium?
The IUPAC name of [2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium (CID 6334111) is [2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium.
What is the SMILES notation for [2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium?
The canonical SMILES for [2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium is N=[N+]=CC(=O)C1OC1c1ccc(Br)cc1.
What is the InChIKey of [2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium?
The InChIKey is UHHAVUUFPXONRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN2O2/c11-7-3-1-6(2-4-7)9-10(15-9)8(14)5-13-12/h1-5,9-10,12H/q+1.
What are the key properties of [2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium?
[2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium has a molecular weight of 268.09 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium is sourced from PubChem (CID 6334111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).