2,4-dinitro-1H-arsole

C4H3AsN2O4 — CID 173268745

IUPAC2,4-dinitro-1H-arsole
SMILESO=[N+]([O-])C1=C[AsH]C([N+](=O)[O-])=C1
InChIInChI=1S/C4H3AsN2O4/c8-6(9)3-1-4(5-2-3)7(10)11/h1-2,5H
InChIKeyAUORLNWOGYMVEX-UHFFFAOYSA-N
MW218.00 g/mol
LogP-0.33
Rot. Bonds2

About 2,4-dinitro-1H-arsole

2,4-dinitro-1H-arsole (PubChem CID 173268745) has the molecular formula C4H3AsN2O4 and a molecular weight of 218.00 g/mol. Its IUPAC name is 2,4-dinitro-1H-arsole.

Molecular Properties

Compound Name2,4-dinitro-1H-arsole
PubChem CID173268745
Molecular FormulaC4H3AsN2O4
Molecular Weight218.00 g/mol
Exact Mass217.93
IUPAC Name2,4-dinitro-1H-arsole
SMILESO=[N+]([O-])C1=C[AsH]C([N+](=O)[O-])=C1
InChIInChI=1S/C4H3AsN2O4/c8-6(9)3-1-4(5-2-3)7(10)11/h1-2,5H
InChIKeyAUORLNWOGYMVEX-UHFFFAOYSA-N
XLogP-0.33
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.00
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-1H-arsole?
The IUPAC name of 2,4-dinitro-1H-arsole (CID 173268745) is 2,4-dinitro-1H-arsole.
What is the SMILES notation for 2,4-dinitro-1H-arsole?
The canonical SMILES for 2,4-dinitro-1H-arsole is O=[N+]([O-])C1=C[AsH]C([N+](=O)[O-])=C1.
What is the InChIKey of 2,4-dinitro-1H-arsole?
The InChIKey is AUORLNWOGYMVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3AsN2O4/c8-6(9)3-1-4(5-2-3)7(10)11/h1-2,5H.
What are the key properties of 2,4-dinitro-1H-arsole?
2,4-dinitro-1H-arsole has a molecular weight of 218.00 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1H-arsole is sourced from PubChem (CID 173268745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).