(Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

C23H25N3O5 — CID 44658355

IUPAC(Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(\[O-])c2ccccc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H25N3O5/c1-3-24(4-2)14-15-25-20(17-12-8-9-13-18(17)26(30)31)19(22(28)23(25)29)21(27)16-10-6-5-7-11-16/h5-13,20,27H,3-4,14-15H2,1-2H3/b21-19-
InChIKeyHUCQFNJLMPYIQD-VZCXRCSSSA-N
MW423.47 g/mol
LogP0.74
Rot. Bonds8

About (Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

(Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (PubChem CID 44658355) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.

Molecular Properties

Compound Name(Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
PubChem CID44658355
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(\[O-])c2ccccc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H25N3O5/c1-3-24(4-2)14-15-25-20(17-12-8-9-13-18(17)26(30)31)19(22(28)23(25)29)21(27)16-10-6-5-7-11-16/h5-13,20,27H,3-4,14-15H2,1-2H3/b21-19-
InChIKeyHUCQFNJLMPYIQD-VZCXRCSSSA-N
XLogP0.74
TPSA108.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6175621
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
CID 6311033
(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3402468
diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 7385651
[1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5040574
[1-[2-(diethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4920189
[1-[2-(diethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 3501916
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 131665820
(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 1121035
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 5442314
2-[(2R,3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 6981368
(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41040329

Frequently Asked Questions

What is the IUPAC name of (Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The IUPAC name of (Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (CID 44658355) is (Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.
What is the SMILES notation for (Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The canonical SMILES for (Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(\[O-])c2ccccc2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The InChIKey is HUCQFNJLMPYIQD-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-3-24(4-2)14-15-25-20(17-12-8-9-13-18(17)26(30)31)19(22(28)23(25)29)21(27)16-10-6-5-7-11-16/h5-13,20,27H,3-4,14-15H2,1-2H3/b21-19-.
What are the key properties of (Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
(Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate has a molecular weight of 423.47 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is sourced from PubChem (CID 44658355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).