sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene

C7H3ClF3N2NaO — CID 170846348

IUPACsodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene
SMILES[Na+].[O-]/N=N/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C7H4ClF3N2O.Na/c8-5-2-1-4(7(9,10)11)3-6(5)12-13-14;/h1-3H,(H,12,14);/q;+1/p-1
InChIKeyIOJJSIUKDSOLCZ-UHFFFAOYSA-M
MW246.55 g/mol
LogP0.94
Rot. Bonds1

About sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene

sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene (PubChem CID 170846348) has the molecular formula C7H3ClF3N2NaO and a molecular weight of 246.55 g/mol. Its IUPAC name is sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene.

Molecular Properties

Compound Namesodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene
PubChem CID170846348
Molecular FormulaC7H3ClF3N2NaO
Molecular Weight246.55 g/mol
Exact Mass245.98
IUPAC Namesodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene
SMILES[Na+].[O-]/N=N/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C7H4ClF3N2O.Na/c8-5-2-1-4(7(9,10)11)3-6(5)12-13-14;/h1-3H,(H,12,14);/q;+1/p-1
InChIKeyIOJJSIUKDSOLCZ-UHFFFAOYSA-M
XLogP0.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.55
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene?
The IUPAC name of sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene (CID 170846348) is sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene.
What is the SMILES notation for sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene?
The canonical SMILES for sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene is [Na+].[O-]/N=N/c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene?
The InChIKey is IOJJSIUKDSOLCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClF3N2O.Na/c8-5-2-1-4(7(9,10)11)3-6(5)12-13-14;/h1-3H,(H,12,14);/q;+1/p-1.
What are the key properties of sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene?
sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene has a molecular weight of 246.55 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-chloro-5-(trifluoromethyl)phenyl]-oxidodiazene is sourced from PubChem (CID 170846348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).