(3-bromo-5-cyanophenyl)-methyl-oxoazanium

C8H6BrN2O+ — CID 123371182

IUPAC(3-bromo-5-cyanophenyl)-methyl-oxoazanium
SMILESC[N+](=O)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C8H6BrN2O/c1-11(12)8-3-6(5-10)2-7(9)4-8/h2-4H,1H3/q+1
InChIKeyDQUQALRNAWZIAY-UHFFFAOYSA-N
MW226.05 g/mol
LogP2.36
Rot. Bonds1

About (3-bromo-5-cyanophenyl)-methyl-oxoazanium

(3-bromo-5-cyanophenyl)-methyl-oxoazanium (PubChem CID 123371182) has the molecular formula C8H6BrN2O+ and a molecular weight of 226.05 g/mol. Its IUPAC name is (3-bromo-5-cyanophenyl)-methyl-oxoazanium.

Molecular Properties

Compound Name(3-bromo-5-cyanophenyl)-methyl-oxoazanium
PubChem CID123371182
Molecular FormulaC8H6BrN2O+
Molecular Weight226.05 g/mol
Exact Mass224.97
IUPAC Name(3-bromo-5-cyanophenyl)-methyl-oxoazanium
SMILESC[N+](=O)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C8H6BrN2O/c1-11(12)8-3-6(5-10)2-7(9)4-8/h2-4H,1H3/q+1
InChIKeyDQUQALRNAWZIAY-UHFFFAOYSA-N
XLogP2.36
TPSA43.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.05
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitrobenzonitrile
CID 20062
3-bromo-5-[methyl(3-methylbutan-2-yl)amino]benzonitrile
CID 102815417
bis(3-bromobenzonitrile);ethane;fluoromethane
CID 157166008
3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile
CID 130778513
3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile
CID 102817388
3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride
CID 159494593
3-bromo-5-(2-bromoethyl)benzonitrile
CID 174679514
3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 102817429
3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 102817172
3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile
CID 103201676
3-bromo-5-(2-methylpropoxy)benzonitrile
CID 102817718
3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile
CID 131067945

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-cyanophenyl)-methyl-oxoazanium?
The IUPAC name of (3-bromo-5-cyanophenyl)-methyl-oxoazanium (CID 123371182) is (3-bromo-5-cyanophenyl)-methyl-oxoazanium.
What is the SMILES notation for (3-bromo-5-cyanophenyl)-methyl-oxoazanium?
The canonical SMILES for (3-bromo-5-cyanophenyl)-methyl-oxoazanium is C[N+](=O)c1cc(Br)cc(C#N)c1.
What is the InChIKey of (3-bromo-5-cyanophenyl)-methyl-oxoazanium?
The InChIKey is DQUQALRNAWZIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN2O/c1-11(12)8-3-6(5-10)2-7(9)4-8/h2-4H,1H3/q+1.
What are the key properties of (3-bromo-5-cyanophenyl)-methyl-oxoazanium?
(3-bromo-5-cyanophenyl)-methyl-oxoazanium has a molecular weight of 226.05 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-cyanophenyl)-methyl-oxoazanium is sourced from PubChem (CID 123371182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).