2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium

C8H5ClN4O3 — CID 2227775

IUPAC2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium
SMILESO=[N+]([O-])c1c[n+]([O-])n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C8H5ClN4O3/c9-6-2-1-3-7(4-6)12-10-8(13(15)16)5-11(12)14/h1-5H
InChIKeyXNIADASDCXRIJC-UHFFFAOYSA-N
MW240.61 g/mol
LogP1.07
Rot. Bonds2

About 2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium

2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium (PubChem CID 2227775) has the molecular formula C8H5ClN4O3 and a molecular weight of 240.61 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium
PubChem CID2227775
Molecular FormulaC8H5ClN4O3
Molecular Weight240.61 g/mol
Exact Mass240.01
IUPAC Name2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium
SMILESO=[N+]([O-])c1c[n+]([O-])n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C8H5ClN4O3/c9-6-2-1-3-7(4-6)12-10-8(13(15)16)5-11(12)14/h1-5H
InChIKeyXNIADASDCXRIJC-UHFFFAOYSA-N
XLogP1.07
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium?
The IUPAC name of 2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium (CID 2227775) is 2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium.
What is the SMILES notation for 2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium?
The canonical SMILES for 2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium is O=[N+]([O-])c1c[n+]([O-])n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium?
The InChIKey is XNIADASDCXRIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O3/c9-6-2-1-3-7(4-6)12-10-8(13(15)16)5-11(12)14/h1-5H.
What are the key properties of 2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium?
2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium has a molecular weight of 240.61 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-nitro-1-oxidotriazol-1-ium is sourced from PubChem (CID 2227775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).