(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone

C21H19AsN2O8 — CID 174916439

IUPAC(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C8H10AsNO5/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14/h1-9H;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyALQKXGASAFCQQB-UHFFFAOYSA-N
MW502.31 g/mol
LogP2.53
Rot. Bonds6

About (2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone

(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone (PubChem CID 174916439) has the molecular formula C21H19AsN2O8 and a molecular weight of 502.31 g/mol. Its IUPAC name is (2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone
PubChem CID174916439
Molecular FormulaC21H19AsN2O8
Molecular Weight502.31 g/mol
Exact Mass502.04
IUPAC Name(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C8H10AsNO5/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14/h1-9H;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyALQKXGASAFCQQB-UHFFFAOYSA-N
XLogP2.53
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.31
LogP ≤ 52.53
H-Bond Donors ≤ 53
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'}

Analyze (2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid
CID 174556864
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine
CID 174425311
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methoxypropanoic acid
CID 174902102
(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
CID 174434185
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone?
The IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone (CID 174916439) is (2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for (2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone?
The canonical SMILES for (2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone is CC(=O)Nc1ccccc1[As](=O)(O)OO.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone?
The InChIKey is ALQKXGASAFCQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C8H10AsNO5/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14/h1-9H;2-5,14H,1H3,(H,10,11)(H,12,13).
What are the key properties of (2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone?
(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone has a molecular weight of 502.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174916439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).