(1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol

C4H6Cl4N2O4 — CID 172960886

IUPAC(1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol
SMILESO/N=C(Cl)/C=N/O.OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O2.C2H3ClN2O2/c3-2(4,5)1(6)7;3-2(5-7)1-4-6/h2*1,6-7H/b;4-1+,5-2-
InChIKeyTXUTZLZLLIUYRK-HXVJKESSSA-N
MW287.91 g/mol
LogP1.14
Rot. Bonds1

About (1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol

(1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol (PubChem CID 172960886) has the molecular formula C4H6Cl4N2O4 and a molecular weight of 287.91 g/mol. Its IUPAC name is (1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol.

Molecular Properties

Compound Name(1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol
PubChem CID172960886
Molecular FormulaC4H6Cl4N2O4
Molecular Weight287.91 g/mol
Exact Mass285.91
IUPAC Name(1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol
SMILESO/N=C(Cl)/C=N/O.OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O2.C2H3ClN2O2/c3-2(4,5)1(6)7;3-2(5-7)1-4-6/h2*1,6-7H/b;4-1+,5-2-
InChIKeyTXUTZLZLLIUYRK-HXVJKESSSA-N
XLogP1.14
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.91
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol?
The IUPAC name of (1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol (CID 172960886) is (1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol.
What is the SMILES notation for (1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol?
The canonical SMILES for (1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol is O/N=C(Cl)/C=N/O.OC(O)C(Cl)(Cl)Cl.
What is the InChIKey of (1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol?
The InChIKey is TXUTZLZLLIUYRK-HXVJKESSSA-N. The full InChI is InChI=1S/C2H3Cl3O2.C2H3ClN2O2/c3-2(4,5)1(6)7;3-2(5-7)1-4-6/h2*1,6-7H/b;4-1+,5-2-.
What are the key properties of (1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol?
(1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol has a molecular weight of 287.91 g/mol, XLogP of 1.14, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol is sourced from PubChem (CID 172960886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).