(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline

C17H23AsN2O5 — CID 174696638

IUPAC(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.Cc1cc(C)c(N)c(C)c1
InChIInChI=1S/C9H13N.C8H10AsNO5/c1-6-4-7(2)9(10)8(3)5-6;1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14/h4-5H,10H2,1-3H3;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyAVIGUUMXNVWFCN-UHFFFAOYSA-N
MW410.30 g/mol
LogP1.90
Rot. Bonds3

About (3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline

(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline (PubChem CID 174696638) has the molecular formula C17H23AsN2O5 and a molecular weight of 410.30 g/mol. Its IUPAC name is (3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline.

Molecular Properties

Compound Name(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline
PubChem CID174696638
Molecular FormulaC17H23AsN2O5
Molecular Weight410.30 g/mol
Exact Mass410.08
IUPAC Name(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.Cc1cc(C)c(N)c(C)c1
InChIInChI=1S/C9H13N.C8H10AsNO5/c1-6-4-7(2)9(10)8(3)5-6;1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14/h4-5H,10H2,1-3H3;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyAVIGUUMXNVWFCN-UHFFFAOYSA-N
XLogP1.90
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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;1-fluoro-3-methylbenzene
CID 174756554
(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline
CID 174596759
(3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione
CID 174495207
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
CID 174705794
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate
CID 174918413
[(3-acetamidophenyl)-hydroperoxyarsoryl] hypobromite
CID 175320469
N-[3-[aminooxy(hydroperoxy)arsoryl]phenyl]acetamide
CID 174408278
(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate
CID 174384601
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine
CID 174249619
N-(3-methylphenyl)acetamide
CID 10843
N-(3-aminophenyl)acetamide;hydrate;hydrochloride
CID 91872080
[(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate
CID 174390256

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline?
The IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline (CID 174696638) is (3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline.
What is the SMILES notation for (3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline?
The canonical SMILES for (3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline is CC(=O)Nc1cccc([As](=O)(O)OO)c1.Cc1cc(C)c(N)c(C)c1.
What is the InChIKey of (3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline?
The InChIKey is AVIGUUMXNVWFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C8H10AsNO5/c1-6-4-7(2)9(10)8(3)5-6;1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14/h4-5H,10H2,1-3H3;2-5,14H,1H3,(H,10,11)(H,12,13).
What are the key properties of (3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline?
(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline has a molecular weight of 410.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline is sourced from PubChem (CID 174696638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).