(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid

C16H17AsN2O9 — CID 174556864

IUPAC(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.Cc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H10AsNO5.C8H7NO4/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-5,14H,1H3,(H,10,11)(H,12,13);2-4H,1H3,(H,10,11)
InChIKeyFUKKDIMJBFOGGJ-UHFFFAOYSA-N
MW456.24 g/mol
LogP1.30
Rot. Bonds5

About (2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid

(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid (PubChem CID 174556864) has the molecular formula C16H17AsN2O9 and a molecular weight of 456.24 g/mol. Its IUPAC name is (2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid
PubChem CID174556864
Molecular FormulaC16H17AsN2O9
Molecular Weight456.24 g/mol
Exact Mass456.02
IUPAC Name(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.Cc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H10AsNO5.C8H7NO4/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-5,14H,1H3,(H,10,11)(H,12,13);2-4H,1H3,(H,10,11)
InChIKeyFUKKDIMJBFOGGJ-UHFFFAOYSA-N
XLogP1.30
TPSA176.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone
CID 174916439
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine
CID 174425311
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methoxypropanoic acid
CID 174902102
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid
CID 174952648
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid
CID 174417587
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol
CID 174674471
(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
CID 174434185
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid
CID 174686253
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride
CID 174654844
(2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid
CID 174670621
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
CID 174301348

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid?
The IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid (CID 174556864) is (2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid.
What is the SMILES notation for (2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid?
The canonical SMILES for (2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid is CC(=O)Nc1ccccc1[As](=O)(O)OO.Cc1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of (2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid?
The InChIKey is FUKKDIMJBFOGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C8H7NO4/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-5,14H,1H3,(H,10,11)(H,12,13);2-4H,1H3,(H,10,11).
What are the key properties of (2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid?
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid has a molecular weight of 456.24 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 174556864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).