trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide

C13H21AsINO3 — CID 10813034

IUPACtrimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide
SMILESCC(OCC[As+](C)(C)C)c1ccccc1[N+](=O)[O-].[I-]
InChIInChI=1S/C13H21AsNO3.HI/c1-11(18-10-9-14(2,3)4)12-7-5-6-8-13(12)15(16)17;/h5-8,11H,9-10H2,1-4H3;1H/q+1;/p-1
InChIKeyLDDUPMRUJWPTKP-UHFFFAOYSA-M
MW441.14 g/mol
LogP1.01
Rot. Bonds6

About trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide

trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide (PubChem CID 10813034) has the molecular formula C13H21AsINO3 and a molecular weight of 441.14 g/mol. Its IUPAC name is trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide
PubChem CID10813034
Molecular FormulaC13H21AsINO3
Molecular Weight441.14 g/mol
Exact Mass440.98
IUPAC Nametrimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide
SMILESCC(OCC[As+](C)(C)C)c1ccccc1[N+](=O)[O-].[I-]
InChIInChI=1S/C13H21AsNO3.HI/c1-11(18-10-9-14(2,3)4)12-7-5-6-8-13(12)15(16)17;/h5-8,11H,9-10H2,1-4H3;1H/q+1;/p-1
InChIKeyLDDUPMRUJWPTKP-UHFFFAOYSA-M
XLogP1.01
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.14
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

1-(2-nitrophenyl)ethyl hydrogen sulfate
CID 51034596
CID 156593970
CID 156593970
2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 19067457
(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 67651857
1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
CID 173058022
1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
CID 22280826
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471
1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene
CID 69497659
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide?
The IUPAC name of trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide (CID 10813034) is trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide.
What is the SMILES notation for trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide?
The canonical SMILES for trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide is CC(OCC[As+](C)(C)C)c1ccccc1[N+](=O)[O-].[I-].
What is the InChIKey of trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide?
The InChIKey is LDDUPMRUJWPTKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21AsNO3.HI/c1-11(18-10-9-14(2,3)4)12-7-5-6-8-13(12)15(16)17;/h5-8,11H,9-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide?
trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide has a molecular weight of 441.14 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide is sourced from PubChem (CID 10813034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).