4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol

C13H9Cl3N2O2 — CID 135801844

IUPAC4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol
SMILESN/N=C(\c1ccc(O)cc1O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c14-6-3-9(15)12(10(16)4-6)13(18-17)8-2-1-7(19)5-11(8)20/h1-5,19-20H,17H2/b18-13+
InChIKeyJGPZGWBHAMQYHX-QGOAFFKASA-N
MW331.59 g/mol
LogP3.77
Rot. Bonds2

About 4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol

4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol (PubChem CID 135801844) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is 4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol
PubChem CID135801844
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Name4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol
SMILESN/N=C(\c1ccc(O)cc1O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c14-6-3-9(15)12(10(16)4-6)13(18-17)8-2-1-7(19)5-11(8)20/h1-5,19-20H,17H2/b18-13+
InChIKeyJGPZGWBHAMQYHX-QGOAFFKASA-N
XLogP3.77
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_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 4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol (CID 135801844) is 4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol is N/N=C(\c1ccc(O)cc1O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol?
The InChIKey is JGPZGWBHAMQYHX-QGOAFFKASA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c14-6-3-9(15)12(10(16)4-6)13(18-17)8-2-1-7(19)5-11(8)20/h1-5,19-20H,17H2/b18-13+.
What are the key properties of 4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol?
4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol has a molecular weight of 331.59 g/mol, XLogP of 3.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-(2,4,6-trichlorophenyl)carbonohydrazonoyl]benzene-1,3-diol is sourced from PubChem (CID 135801844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).