arsoric acid;tris(4-nitroaniline)

C18H21AsN6O10 — CID 175201940

IUPACarsoric acid;tris(4-nitroaniline)
SMILESNc1ccc([N+](=O)[O-])cc1.Nc1ccc([N+](=O)[O-])cc1.Nc1ccc([N+](=O)[O-])cc1.O=[As](O)(O)O
InChIInChI=1S/3C6H6N2O2.AsH3O4/c3*7-5-1-3-6(4-2-5)8(9)10;2-1(3,4)5/h3*1-4H,7H2;(H3,2,3,4,5)
InChIKeyNKDWCFKSPHXHEK-UHFFFAOYSA-N
MW556.32 g/mol
LogP1.36
Rot. Bonds3

About arsoric acid;tris(4-nitroaniline)

arsoric acid;tris(4-nitroaniline) (PubChem CID 175201940) has the molecular formula C18H21AsN6O10 and a molecular weight of 556.32 g/mol. Its IUPAC name is arsoric acid;tris(4-nitroaniline).

Molecular Properties

Compound Namearsoric acid;tris(4-nitroaniline)
PubChem CID175201940
Molecular FormulaC18H21AsN6O10
Molecular Weight556.32 g/mol
Exact Mass556.05
IUPAC Namearsoric acid;tris(4-nitroaniline)
SMILESNc1ccc([N+](=O)[O-])cc1.Nc1ccc([N+](=O)[O-])cc1.Nc1ccc([N+](=O)[O-])cc1.O=[As](O)(O)O
InChIInChI=1S/3C6H6N2O2.AsH3O4/c3*7-5-1-3-6(4-2-5)8(9)10;2-1(3,4)5/h3*1-4H,7H2;(H3,2,3,4,5)
InChIKeyNKDWCFKSPHXHEK-UHFFFAOYSA-N
XLogP1.36
TPSA285.24 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.32
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of arsoric acid;tris(4-nitroaniline)?
The IUPAC name of arsoric acid;tris(4-nitroaniline) (CID 175201940) is arsoric acid;tris(4-nitroaniline).
What is the SMILES notation for arsoric acid;tris(4-nitroaniline)?
The canonical SMILES for arsoric acid;tris(4-nitroaniline) is Nc1ccc([N+](=O)[O-])cc1.Nc1ccc([N+](=O)[O-])cc1.Nc1ccc([N+](=O)[O-])cc1.O=[As](O)(O)O.
What is the InChIKey of arsoric acid;tris(4-nitroaniline)?
The InChIKey is NKDWCFKSPHXHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6N2O2.AsH3O4/c3*7-5-1-3-6(4-2-5)8(9)10;2-1(3,4)5/h3*1-4H,7H2;(H3,2,3,4,5).
What are the key properties of arsoric acid;tris(4-nitroaniline)?
arsoric acid;tris(4-nitroaniline) has a molecular weight of 556.32 g/mol, XLogP of 1.36, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for arsoric acid;tris(4-nitroaniline) is sourced from PubChem (CID 175201940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).