2-(2,4-dinitroanilino)ethylazanium

C8H11N4O4+ — CID 7122512

IUPAC2-(2,4-dinitroanilino)ethylazanium
SMILES[NH3+]CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O4/c9-3-4-10-7-2-1-6(11(13)14)5-8(7)12(15)16/h1-2,5,10H,3-4,9H2/p+1
InChIKeyAIUKPEQJKQUQKZ-UHFFFAOYSA-O
MW227.20 g/mol
LogP0.16
Rot. Bonds5

About 2-(2,4-dinitroanilino)ethylazanium

2-(2,4-dinitroanilino)ethylazanium (PubChem CID 7122512) has the molecular formula C8H11N4O4+ and a molecular weight of 227.20 g/mol. Its IUPAC name is 2-(2,4-dinitroanilino)ethylazanium.

Molecular Properties

Compound Name2-(2,4-dinitroanilino)ethylazanium
PubChem CID7122512
Molecular FormulaC8H11N4O4+
Molecular Weight227.20 g/mol
Exact Mass227.08
IUPAC Name2-(2,4-dinitroanilino)ethylazanium
SMILES[NH3+]CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O4/c9-3-4-10-7-2-1-6(11(13)14)5-8(7)12(15)16/h1-2,5,10H,3-4,9H2/p+1
InChIKeyAIUKPEQJKQUQKZ-UHFFFAOYSA-O
XLogP0.16
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 50.16
H-Bond Donors ≤ 52
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'}

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Related Compounds

2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
2-(2,4-dinitroanilino)acetate
CID 4738135
N-(2-ethylsulfinylethyl)-2,4-dinitroaniline
CID 115626937
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroanilino)ethylazanium?
The IUPAC name of 2-(2,4-dinitroanilino)ethylazanium (CID 7122512) is 2-(2,4-dinitroanilino)ethylazanium.
What is the SMILES notation for 2-(2,4-dinitroanilino)ethylazanium?
The canonical SMILES for 2-(2,4-dinitroanilino)ethylazanium is [NH3+]CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitroanilino)ethylazanium?
The InChIKey is AIUKPEQJKQUQKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N4O4/c9-3-4-10-7-2-1-6(11(13)14)5-8(7)12(15)16/h1-2,5,10H,3-4,9H2/p+1.
What are the key properties of 2-(2,4-dinitroanilino)ethylazanium?
2-(2,4-dinitroanilino)ethylazanium has a molecular weight of 227.20 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitroanilino)ethylazanium is sourced from PubChem (CID 7122512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).