2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate

C16H9ClN3O5- — CID 6966519

IUPAC2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H10ClN3O5/c17-10-2-1-3-11(8-10)19-16(23)13(15(22)18-19)7-9-6-12(20(24)25)4-5-14(9)21/h1-8,21H,(H,18,22)/p-1/b13-7+
InChIKeySLIPKNBXCYYNJH-NTUHNPAUSA-M
MW358.72 g/mol
LogP1.78
Rot. Bonds3

About 2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate

2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate (PubChem CID 6966519) has the molecular formula C16H9ClN3O5- and a molecular weight of 358.72 g/mol. Its IUPAC name is 2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate
PubChem CID6966519
Molecular FormulaC16H9ClN3O5-
Molecular Weight358.72 g/mol
Exact Mass358.02
IUPAC Name2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H10ClN3O5/c17-10-2-1-3-11(8-10)19-16(23)13(15(22)18-19)7-9-6-12(20(24)25)4-5-14(9)21/h1-8,21H,(H,18,22)/p-1/b13-7+
InChIKeySLIPKNBXCYYNJH-NTUHNPAUSA-M
XLogP1.78
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.72
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1104469
(4E)-1-(4-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 6529785
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2189689
4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2905356
(4E)-4-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6536320
(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6157817
(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 2250701
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 124548158
(5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 66522422
[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate
CID 3503707
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate (CID 6966519) is 2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate is O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate?
The InChIKey is SLIPKNBXCYYNJH-NTUHNPAUSA-M. The full InChI is InChI=1S/C16H10ClN3O5/c17-10-2-1-3-11(8-10)19-16(23)13(15(22)18-19)7-9-6-12(20(24)25)4-5-14(9)21/h1-8,21H,(H,18,22)/p-1/b13-7+.
What are the key properties of 2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate?
2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate has a molecular weight of 358.72 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 6966519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).