5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one

C15H8Cl4N4O3 — CID 135400202

IUPAC5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one
SMILESO=C1C/C(=N\c2cc([N+](=O)[O-])ccc2Cl)NN1c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21)
InChIKeyKONNKNHQEUEYPZ-UHFFFAOYSA-N
MW434.07 g/mol
LogP5.18
Rot. Bonds3

About 5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one

5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one (PubChem CID 135400202) has the molecular formula C15H8Cl4N4O3 and a molecular weight of 434.07 g/mol. Its IUPAC name is 5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one.

Molecular Properties

Compound Name5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one
PubChem CID135400202
Molecular FormulaC15H8Cl4N4O3
Molecular Weight434.07 g/mol
Exact Mass431.94
IUPAC Name5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one
SMILESO=C1C/C(=N\c2cc([N+](=O)[O-])ccc2Cl)NN1c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21)
InChIKeyKONNKNHQEUEYPZ-UHFFFAOYSA-N
XLogP5.18
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.07
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one?
The IUPAC name of 5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one (CID 135400202) is 5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one.
What is the SMILES notation for 5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one?
The canonical SMILES for 5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one is O=C1C/C(=N\c2cc([N+](=O)[O-])ccc2Cl)NN1c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one?
The InChIKey is KONNKNHQEUEYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21).
What are the key properties of 5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one?
5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one has a molecular weight of 434.07 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one is sourced from PubChem (CID 135400202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).