(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine

C18H22AsN3O7 — CID 174249619

IUPAC(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.O=[N+]([O-])c1ccc(N2CCCC2)cc1
InChIInChI=1S/C10H12N2O2.C8H10AsNO5/c13-12(14)10-5-3-9(4-6-10)11-7-1-2-8-11;1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14/h3-6H,1-2,7-8H2;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyUMCJBTUFTXYTNQ-UHFFFAOYSA-N
MW467.31 g/mol
LogP1.90
Rot. Bonds5

About (3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine

(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine (PubChem CID 174249619) has the molecular formula C18H22AsN3O7 and a molecular weight of 467.31 g/mol. Its IUPAC name is (3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine
PubChem CID174249619
Molecular FormulaC18H22AsN3O7
Molecular Weight467.31 g/mol
Exact Mass467.07
IUPAC Name(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.O=[N+]([O-])c1ccc(N2CCCC2)cc1
InChIInChI=1S/C10H12N2O2.C8H10AsNO5/c13-12(14)10-5-3-9(4-6-10)11-7-1-2-8-11;1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14/h3-6H,1-2,7-8H2;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyUMCJBTUFTXYTNQ-UHFFFAOYSA-N
XLogP1.90
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
CID 174301348
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-[3-[(1Z,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]phenyl]acetamide
CID 92526201
4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56583638
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
N-(3-acetamidophenyl)-2-(4-nitrophenyl)acetamide
CID 3317661
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2927103
2-(3-acetamidoanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 109009928
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine?
The IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine (CID 174249619) is (3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine.
What is the SMILES notation for (3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine?
The canonical SMILES for (3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine is CC(=O)Nc1cccc([As](=O)(O)OO)c1.O=[N+]([O-])c1ccc(N2CCCC2)cc1.
What is the InChIKey of (3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine?
The InChIKey is UMCJBTUFTXYTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C8H10AsNO5/c13-12(14)10-5-3-9(4-6-10)11-7-1-2-8-11;1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14/h3-6H,1-2,7-8H2;2-5,14H,1H3,(H,10,11)(H,12,13).
What are the key properties of (3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine?
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine has a molecular weight of 467.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine is sourced from PubChem (CID 174249619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).