1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione

C17H10ClN3O6 — CID 3551712

IUPAC1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)cc2)C(=O)C1=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H10ClN3O6/c18-10-1-3-11(4-2-10)20-17(23)12(16(22)19-20)5-9-6-14-15(27-8-26-14)7-13(9)21(24)25/h1-7H,8H2,(H,19,22)
InChIKeyPKPRYGGWLRXXBY-UHFFFAOYSA-N
MW387.74 g/mol
LogP2.44
Rot. Bonds3

About 1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione

1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 3551712) has the molecular formula C17H10ClN3O6 and a molecular weight of 387.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID3551712
Molecular FormulaC17H10ClN3O6
Molecular Weight387.74 g/mol
Exact Mass387.03
IUPAC Name1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)cc2)C(=O)C1=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H10ClN3O6/c18-10-1-3-11(4-2-10)20-17(23)12(16(22)19-20)5-9-6-14-15(27-8-26-14)7-13(9)21(24)25/h1-7H,8H2,(H,19,22)
InChIKeyPKPRYGGWLRXXBY-UHFFFAOYSA-N
XLogP2.44
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1367919
(4E)-1-(4-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 6529785
(4E)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 2250918
(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2248252
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
CID 1371913
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1327926
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366
1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 873307
5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1348305
4-[(2-hydroxy-3-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 171132051
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362767
4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 1159225

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione (CID 3551712) is 1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(Cl)cc2)C(=O)C1=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is PKPRYGGWLRXXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O6/c18-10-1-3-11(4-2-10)20-17(23)12(16(22)19-20)5-9-6-14-15(27-8-26-14)7-13(9)21(24)25/h1-7H,8H2,(H,19,22).
What are the key properties of 1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione?
1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 387.74 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 3551712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).