(4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide

C21H22AsN3O6 — CID 174259115

IUPAC(4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.Nc1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C13H12N2O.C8H10AsNO5/c14-11-8-4-5-9-12(11)15-13(16)10-6-2-1-3-7-10;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-9H,14H2,(H,15,16);2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyIHDSBFLJLUPUFB-UHFFFAOYSA-N
MW487.34 g/mol
LogP2.22
Rot. Bonds5

About (4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide

(4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide (PubChem CID 174259115) has the molecular formula C21H22AsN3O6 and a molecular weight of 487.34 g/mol. Its IUPAC name is (4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name(4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide
PubChem CID174259115
Molecular FormulaC21H22AsN3O6
Molecular Weight487.34 g/mol
Exact Mass487.07
IUPAC Name(4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.Nc1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C13H12N2O.C8H10AsNO5/c14-11-8-4-5-9-12(11)15-13(16)10-6-2-1-3-7-10;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-9H,14H2,(H,15,16);2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyIHDSBFLJLUPUFB-UHFFFAOYSA-N
XLogP2.22
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
(4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 174495780
(4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide
CID 174510255
(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid
CID 174468016
4-acetamido-N-(2-aminophenyl)benzamide;4-acetamidobenzoic acid;benzene-1,2-diamine;N,N-dimethylaniline
CID 160598237
N-(2-aminophenyl)-4-(hydroxyamino)benzamide
CID 155418611
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
(4-acetamidophenyl)-hydroperoxyarsinic acid;3-(hydrazinylmethylideneamino)benzoic acid
CID 174647991
(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
CID 174301348
(4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide
CID 174747737
N-(2-aminophenyl)-4-(3-methyl-2,4-dioxopentan-3-yl)benzamide
CID 59376462
N-(2-aminophenyl)-4-hydroxybenzamide;ethane
CID 145225833

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide?
The IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide (CID 174259115) is (4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide.
What is the SMILES notation for (4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide?
The canonical SMILES for (4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide is CC(=O)Nc1ccc([As](=O)(O)OO)cc1.Nc1ccccc1NC(=O)c1ccccc1.
What is the InChIKey of (4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide?
The InChIKey is IHDSBFLJLUPUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O.C8H10AsNO5/c14-11-8-4-5-9-12(11)15-13(16)10-6-2-1-3-7-10;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-9H,14H2,(H,15,16);2-5,14H,1H3,(H,10,11)(H,12,13).
What are the key properties of (4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide?
(4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide has a molecular weight of 487.34 g/mol, XLogP of 2.22, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide is sourced from PubChem (CID 174259115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).