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

C19H14N2O7 — CID 7461775

IUPAC2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)C(=C(O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H14N2O7/c22-14(23)10-20-16(11-4-2-1-3-5-11)15(18(25)19(20)26)17(24)12-6-8-13(9-7-12)21(27)28/h1-9,16,24H,10H2,(H,22,23)/t16-/m0/s1
InChIKeyUNOZOLFMBOZGIE-INIZCTEOSA-N
MW382.33 g/mol
LogP2.10
Rot. Bonds5

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

2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 7461775) has the molecular formula C19H14N2O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is 2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
PubChem CID7461775
Molecular FormulaC19H14N2O7
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Name2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)C(=C(O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H14N2O7/c22-14(23)10-20-16(11-4-2-1-3-5-11)15(18(25)19(20)26)17(24)12-6-8-13(9-7-12)21(27)28/h1-9,16,24H,10H2,(H,22,23)/t16-/m0/s1
InChIKeyUNOZOLFMBOZGIE-INIZCTEOSA-N
XLogP2.10
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 98380976
2-[(2R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 1108917
2-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 40907050
2-[2-(2-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 3769575
2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 7584082
2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 5289768
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
4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 5128537
N-[2-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 7395155
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4E,5S)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329838

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid (CID 7461775) is 2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)C(=C(O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1.
What is the InChIKey of 2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is UNOZOLFMBOZGIE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14N2O7/c22-14(23)10-20-16(11-4-2-1-3-5-11)15(18(25)19(20)26)17(24)12-6-8-13(9-7-12)21(27)28/h1-9,16,24H,10H2,(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid?
2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 382.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 7461775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).