(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione

C19H15N3O8 — CID 41040329

IUPAC(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)[C@H](c2ccccc2[N+](=O)[O-])C1=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O8/c23-10-9-20-16(13-3-1-2-4-14(13)22(29)30)15(18(25)19(20)26)17(24)11-5-7-12(8-6-11)21(27)28/h1-8,16,23-24H,9-10H2/t16-/m1/s1
InChIKeyYDNMMRXVQNNNHG-MRXNPFEDSA-N
MW413.34 g/mol
LogP1.92
Rot. Bonds6

About (5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione

(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 41040329) has the molecular formula C19H15N3O8 and a molecular weight of 413.34 g/mol. Its IUPAC name is (5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID41040329
Molecular FormulaC19H15N3O8
Molecular Weight413.34 g/mol
Exact Mass413.09
IUPAC Name(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)[C@H](c2ccccc2[N+](=O)[O-])C1=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O8/c23-10-9-20-16(13-3-1-2-4-14(13)22(29)30)15(18(25)19(20)26)17(24)11-5-7-12(8-6-11)21(27)28/h1-8,16,23-24H,9-10H2/t16-/m1/s1
InChIKeyYDNMMRXVQNNNHG-MRXNPFEDSA-N
XLogP1.92
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 5442314
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 131665820
2-[(2R,3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 6981368
(4Z)-5-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 5349243
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108645896
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637513
(4E)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652110
(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 1121035
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1120756
6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2881899
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3124186
(4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98067211

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 41040329) is (5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCO)[C@H](c2ccccc2[N+](=O)[O-])C1=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is YDNMMRXVQNNNHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15N3O8/c23-10-9-20-16(13-3-1-2-4-14(13)22(29)30)15(18(25)19(20)26)17(24)11-5-7-12(8-6-11)21(27)28/h1-8,16,23-24H,9-10H2/t16-/m1/s1.
What are the key properties of (5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 413.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41040329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).