azanium nitrobenzene

C6H9N2O2+ — CID 22989049

IUPACazanium nitrobenzene
SMILESO=[N+]([O-])c1ccccc1.[NH4+]
InChIInChI=1S/C6H5NO2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H;1H3/p+1
InChIKeyADMVIFRMWYPPSZ-UHFFFAOYSA-O
MW141.15 g/mol
LogP1.97
Rot. Bonds1

About azanium nitrobenzene

azanium nitrobenzene (PubChem CID 22989049) has the molecular formula C6H9N2O2+ and a molecular weight of 141.15 g/mol. Its IUPAC name is azanium nitrobenzene.

Molecular Properties

Compound Nameazanium nitrobenzene
PubChem CID22989049
Molecular FormulaC6H9N2O2+
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Nameazanium nitrobenzene
SMILESO=[N+]([O-])c1ccccc1.[NH4+]
InChIInChI=1S/C6H5NO2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H;1H3/p+1
InChIKeyADMVIFRMWYPPSZ-UHFFFAOYSA-O
XLogP1.97
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
magnesium;hydride;nitrobenzene
CID 173371093
iron(3+);nitrobenzene;trichloride
CID 70503336
iron;methane;nitrobenzene
CID 175081715
nitrobenzene;sulfanol
CID 174553859
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
carbon dioxide;nitrobenzene
CID 163592574
carbonic acid;methane;nitrobenzene
CID 173344007

Frequently Asked Questions

What is the IUPAC name of azanium nitrobenzene?
The IUPAC name of azanium nitrobenzene (CID 22989049) is azanium nitrobenzene.
What is the SMILES notation for azanium nitrobenzene?
The canonical SMILES for azanium nitrobenzene is O=[N+]([O-])c1ccccc1.[NH4+].
What is the InChIKey of azanium nitrobenzene?
The InChIKey is ADMVIFRMWYPPSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H5NO2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H;1H3/p+1.
What are the key properties of azanium nitrobenzene?
azanium nitrobenzene has a molecular weight of 141.15 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium nitrobenzene is sourced from PubChem (CID 22989049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).