2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid

C19H13N3O9 — CID 98380976

IUPAC2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N3O9/c23-14(24)9-20-16(10-1-5-12(6-2-10)21(28)29)15(18(26)19(20)27)17(25)11-3-7-13(8-4-11)22(30)31/h1-8,16,25H,9H2,(H,23,24)/b17-15+/t16-/m0/s1
InChIKeyQHXDWCUTRDCIPI-UYTDBDHRSA-N
MW427.33 g/mol
LogP2.01
Rot. Bonds6

About 2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid

2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 98380976) has the molecular formula C19H13N3O9 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID98380976
Molecular FormulaC19H13N3O9
Molecular Weight427.33 g/mol
Exact Mass427.07
IUPAC Name2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N3O9/c23-14(24)9-20-16(10-1-5-12(6-2-10)21(28)29)15(18(26)19(20)27)17(25)11-3-7-13(8-4-11)22(30)31/h1-8,16,25H,9H2,(H,23,24)/b17-15+/t16-/m0/s1
InChIKeyQHXDWCUTRDCIPI-UYTDBDHRSA-N
XLogP2.01
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 52.01
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

2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 7461775
2-[(2R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 1108917
4-[(2R,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317654
4-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317656
2-[2-(2-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 3769575
3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5445876
2-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 40907050
(4E,5R)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98335433
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5349002
6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 126477568
6-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2881762
(4Z)-5-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 5349243

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid (CID 98380976) is 2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is QHXDWCUTRDCIPI-UYTDBDHRSA-N. The full InChI is InChI=1S/C19H13N3O9/c23-14(24)9-20-16(10-1-5-12(6-2-10)21(28)29)15(18(26)19(20)27)17(25)11-3-7-13(8-4-11)22(30)31/h1-8,16,25H,9H2,(H,23,24)/b17-15+/t16-/m0/s1.
What are the key properties of 2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 427.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 98380976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).