[4-(2-bromoacetyl)phenyl]imino-iminoazanium

C8H7BrN3O+ — CID 6381520

IUPAC[4-(2-bromoacetyl)phenyl]imino-iminoazanium
SMILESN=[N+]=Nc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C8H7BrN3O/c9-5-8(13)6-1-3-7(4-2-6)11-12-10/h1-4,10H,5H2/q+1
InChIKeyFYPZHZZZUCBOML-UHFFFAOYSA-N
MW241.07 g/mol
LogP2.45
Rot. Bonds3

About [4-(2-bromoacetyl)phenyl]imino-iminoazanium

[4-(2-bromoacetyl)phenyl]imino-iminoazanium (PubChem CID 6381520) has the molecular formula C8H7BrN3O+ and a molecular weight of 241.07 g/mol. Its IUPAC name is [4-(2-bromoacetyl)phenyl]imino-iminoazanium.

Molecular Properties

Compound Name[4-(2-bromoacetyl)phenyl]imino-iminoazanium
PubChem CID6381520
Molecular FormulaC8H7BrN3O+
Molecular Weight241.07 g/mol
Exact Mass239.98
IUPAC Name[4-(2-bromoacetyl)phenyl]imino-iminoazanium
SMILESN=[N+]=Nc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C8H7BrN3O/c9-5-8(13)6-1-3-7(4-2-6)11-12-10/h1-4,10H,5H2/q+1
InChIKeyFYPZHZZZUCBOML-UHFFFAOYSA-N
XLogP2.45
TPSA67.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.07
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoacetyl)phenyl]imino-iminoazanium?
The IUPAC name of [4-(2-bromoacetyl)phenyl]imino-iminoazanium (CID 6381520) is [4-(2-bromoacetyl)phenyl]imino-iminoazanium.
What is the SMILES notation for [4-(2-bromoacetyl)phenyl]imino-iminoazanium?
The canonical SMILES for [4-(2-bromoacetyl)phenyl]imino-iminoazanium is N=[N+]=Nc1ccc(C(=O)CBr)cc1.
What is the InChIKey of [4-(2-bromoacetyl)phenyl]imino-iminoazanium?
The InChIKey is FYPZHZZZUCBOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN3O/c9-5-8(13)6-1-3-7(4-2-6)11-12-10/h1-4,10H,5H2/q+1.
What are the key properties of [4-(2-bromoacetyl)phenyl]imino-iminoazanium?
[4-(2-bromoacetyl)phenyl]imino-iminoazanium has a molecular weight of 241.07 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoacetyl)phenyl]imino-iminoazanium is sourced from PubChem (CID 6381520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).