2-(4-nitrophenyl)ethylazanium nitrate

C8H11N3O5 — CID 140513510

IUPAC2-(4-nitrophenyl)ethylazanium nitrate
SMILESO=[N+]([O-])[O-].[NH3+]CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10N2O2.NO3/c9-6-5-7-1-3-8(4-2-7)10(11)12;2-1(3)4/h1-4H,5-6,9H2;/q;-1/p+1
InChIKeyPPKADDOWHPHYRT-UHFFFAOYSA-O
MW229.19 g/mol
LogP0.14
Rot. Bonds3

About 2-(4-nitrophenyl)ethylazanium nitrate

2-(4-nitrophenyl)ethylazanium nitrate (PubChem CID 140513510) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethylazanium nitrate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethylazanium nitrate
PubChem CID140513510
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name2-(4-nitrophenyl)ethylazanium nitrate
SMILESO=[N+]([O-])[O-].[NH3+]CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10N2O2.NO3/c9-6-5-7-1-3-8(4-2-7)10(11)12;2-1(3)4/h1-4H,5-6,9H2;/q;-1/p+1
InChIKeyPPKADDOWHPHYRT-UHFFFAOYSA-O
XLogP0.14
TPSA136.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-nitrophenyl)ethylazanium nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-nitrophenyl)butylazanium bromide
CID 163585899
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethane;1-nitro-4-propylbenzene
CID 123575523
2-(4-nitrophenyl)ethylhydrazine;hydrochloride
CID 69415897
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
3-(4-nitrophenyl)propanoate
CID 6923582
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
5-(4-nitrophenyl)pentanenitrile
CID 13350834
N-[2-(4-nitrophenyl)ethyl]formamide
CID 64992334
1-but-3-enyl-4-nitrobenzene
CID 18993436
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethylazanium nitrate?
The IUPAC name of 2-(4-nitrophenyl)ethylazanium nitrate (CID 140513510) is 2-(4-nitrophenyl)ethylazanium nitrate.
What is the SMILES notation for 2-(4-nitrophenyl)ethylazanium nitrate?
The canonical SMILES for 2-(4-nitrophenyl)ethylazanium nitrate is O=[N+]([O-])[O-].[NH3+]CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethylazanium nitrate?
The InChIKey is PPKADDOWHPHYRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2O2.NO3/c9-6-5-7-1-3-8(4-2-7)10(11)12;2-1(3)4/h1-4H,5-6,9H2;/q;-1/p+1.
What are the key properties of 2-(4-nitrophenyl)ethylazanium nitrate?
2-(4-nitrophenyl)ethylazanium nitrate has a molecular weight of 229.19 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethylazanium nitrate is sourced from PubChem (CID 140513510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).