2-(2-nitroanilino)ethylazanium iodide

C8H12IN3O2 — CID 158180928

IUPAC2-(2-nitroanilino)ethylazanium iodide
SMILES[I-].[NH3+]CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O2.HI/c9-5-6-10-7-3-1-2-4-8(7)11(12)13;/h1-4,10H,5-6,9H2;1H
InChIKeyFYOSITXYAIUWJP-UHFFFAOYSA-N
MW309.11 g/mol
LogP-2.75
Rot. Bonds4

About 2-(2-nitroanilino)ethylazanium iodide

2-(2-nitroanilino)ethylazanium iodide (PubChem CID 158180928) has the molecular formula C8H12IN3O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is 2-(2-nitroanilino)ethylazanium iodide.

Molecular Properties

Compound Name2-(2-nitroanilino)ethylazanium iodide
PubChem CID158180928
Molecular FormulaC8H12IN3O2
Molecular Weight309.11 g/mol
Exact Mass309.00
IUPAC Name2-(2-nitroanilino)ethylazanium iodide
SMILES[I-].[NH3+]CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O2.HI/c9-5-6-10-7-3-1-2-4-8(7)11(12)13;/h1-4,10H,5-6,9H2;1H
InChIKeyFYOSITXYAIUWJP-UHFFFAOYSA-N
XLogP-2.75
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 5-2.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
2-(2-nitroanilino)ethanesulfonamide
CID 43552409
N-(2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 37104675
N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 115626943
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroanilino)ethylazanium iodide?
The IUPAC name of 2-(2-nitroanilino)ethylazanium iodide (CID 158180928) is 2-(2-nitroanilino)ethylazanium iodide.
What is the SMILES notation for 2-(2-nitroanilino)ethylazanium iodide?
The canonical SMILES for 2-(2-nitroanilino)ethylazanium iodide is [I-].[NH3+]CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitroanilino)ethylazanium iodide?
The InChIKey is FYOSITXYAIUWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2.HI/c9-5-6-10-7-3-1-2-4-8(7)11(12)13;/h1-4,10H,5-6,9H2;1H.
What are the key properties of 2-(2-nitroanilino)ethylazanium iodide?
2-(2-nitroanilino)ethylazanium iodide has a molecular weight of 309.11 g/mol, XLogP of -2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroanilino)ethylazanium iodide is sourced from PubChem (CID 158180928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).