(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene

C20H19AsN2O7 — CID 174301348

IUPAC(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=[N+]([O-])c1cccc(-c2ccccc2)c1
InChIInChI=1S/C12H9NO2.C8H10AsNO5/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-9H;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyWDVUSJXXCOBRRY-UHFFFAOYSA-N
MW474.30 g/mol
LogP2.97
Rot. Bonds5

About (4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene

(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene (PubChem CID 174301348) has the molecular formula C20H19AsN2O7 and a molecular weight of 474.30 g/mol. Its IUPAC name is (4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene.

Molecular Properties

Compound Name(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
PubChem CID174301348
Molecular FormulaC20H19AsN2O7
Molecular Weight474.30 g/mol
Exact Mass474.04
IUPAC Name(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=[N+]([O-])c1cccc(-c2ccccc2)c1
InChIInChI=1S/C12H9NO2.C8H10AsNO5/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-9H;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyWDVUSJXXCOBRRY-UHFFFAOYSA-N
XLogP2.97
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine
CID 174249619
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
N-(4-phenylphenyl)acetamide
CID 19998
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
N-[4-(3-nitro-5-phenoxyphenoxy)phenyl]acetamide
CID 101025595
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
CID 174705794
formic acid;1-nitro-3-phenylbenzene
CID 158057338
(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene
CID 157071067

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene?
The IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene (CID 174301348) is (4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene.
What is the SMILES notation for (4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene?
The canonical SMILES for (4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene is CC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=[N+]([O-])c1cccc(-c2ccccc2)c1.
What is the InChIKey of (4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene?
The InChIKey is WDVUSJXXCOBRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.C8H10AsNO5/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14/h1-9H;2-5,14H,1H3,(H,10,11)(H,12,13).
What are the key properties of (4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene?
(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene has a molecular weight of 474.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene is sourced from PubChem (CID 174301348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).