(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene

C16H20AsNO5 — CID 174705794

IUPAC(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.CCc1ccccc1
InChIInChI=1S/C8H10AsNO5.C8H10/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14;1-2-8-6-4-3-5-7-8/h2-5,14H,1H3,(H,10,11)(H,12,13);3-7H,2H2,1H3
InChIKeyFLCYXHRLEWFZPA-UHFFFAOYSA-N
MW381.26 g/mol
LogP1.95
Rot. Bonds4

About (3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene

(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene (PubChem CID 174705794) has the molecular formula C16H20AsNO5 and a molecular weight of 381.26 g/mol. Its IUPAC name is (3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene.

Molecular Properties

Compound Name(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
PubChem CID174705794
Molecular FormulaC16H20AsNO5
Molecular Weight381.26 g/mol
Exact Mass381.06
IUPAC Name(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.CCc1ccccc1
InChIInChI=1S/C8H10AsNO5.C8H10/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14;1-2-8-6-4-3-5-7-8/h2-5,14H,1H3,(H,10,11)(H,12,13);3-7H,2H2,1H3
InChIKeyFLCYXHRLEWFZPA-UHFFFAOYSA-N
XLogP1.95
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;N-ethylaniline
CID 174596759
(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;ethyl 4,4-dimethylpent-2-enoate
CID 174918413
(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid
CID 174468016
(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
N-[3-(ethylaminomethyl)phenyl]acetamide
CID 43601248
(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
CID 174301348

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene?
The IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene (CID 174705794) is (3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene.
What is the SMILES notation for (3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene?
The canonical SMILES for (3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene is CC(=O)Nc1cccc([As](=O)(O)OO)c1.CCc1ccccc1.
What is the InChIKey of (3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene?
The InChIKey is FLCYXHRLEWFZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C8H10/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14;1-2-8-6-4-3-5-7-8/h2-5,14H,1H3,(H,10,11)(H,12,13);3-7H,2H2,1H3.
What are the key properties of (3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene?
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene has a molecular weight of 381.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene is sourced from PubChem (CID 174705794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).