(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline

C16H21AsN2O5 — CID 174596759

IUPAC(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.CCNc1ccccc1
InChIInChI=1S/C8H10AsNO5.C8H11N/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14;1-2-9-8-6-4-3-5-7-8/h2-5,14H,1H3,(H,10,11)(H,12,13);3-7,9H,2H2,1H3
InChIKeyFILSLGYQLMUWRC-UHFFFAOYSA-N
MW396.28 g/mol
LogP1.82
Rot. Bonds5

About (3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline

(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline (PubChem CID 174596759) has the molecular formula C16H21AsN2O5 and a molecular weight of 396.28 g/mol. Its IUPAC name is (3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline.

Molecular Properties

Compound Name(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline
PubChem CID174596759
Molecular FormulaC16H21AsN2O5
Molecular Weight396.28 g/mol
Exact Mass396.07
IUPAC Name(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.CCNc1ccccc1
InChIInChI=1S/C8H10AsNO5.C8H11N/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14;1-2-9-8-6-4-3-5-7-8/h2-5,14H,1H3,(H,10,11)(H,12,13);3-7,9H,2H2,1H3
InChIKeyFILSLGYQLMUWRC-UHFFFAOYSA-N
XLogP1.82
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
CID 174705794
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate
CID 174918413
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-fluoro-3-methylbenzene
CID 174756554
(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline
CID 174696638
(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate
CID 174384601
(3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione
CID 174495207
[(3-acetamidophenyl)-hydroperoxyarsoryl] hypobromite
CID 175320469
N-[3-[aminooxy(hydroperoxy)arsoryl]phenyl]acetamide
CID 174408278
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine
CID 174249619
(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid
CID 174468016
(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
CID 174301348
N-ethylaniline;propanedioic acid
CID 67742199

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline?
The IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline (CID 174596759) is (3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline.
What is the SMILES notation for (3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline?
The canonical SMILES for (3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline is CC(=O)Nc1cccc([As](=O)(O)OO)c1.CCNc1ccccc1.
What is the InChIKey of (3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline?
The InChIKey is FILSLGYQLMUWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C8H11N/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14;1-2-9-8-6-4-3-5-7-8/h2-5,14H,1H3,(H,10,11)(H,12,13);3-7,9H,2H2,1H3.
What are the key properties of (3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline?
(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline has a molecular weight of 396.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline is sourced from PubChem (CID 174596759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).