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

C19H16N2O6 — CID 2868082

IUPAC1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)C(c2ccccc2[N+](=O)[O-])C1=C(O)c1ccccc1
InChIInChI=1S/C19H16N2O6/c22-11-10-20-16(13-8-4-5-9-14(13)21(26)27)15(18(24)19(20)25)17(23)12-6-2-1-3-7-12/h1-9,16,22-23H,10-11H2
InChIKeyMJVFUISPMOZXBD-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.01
Rot. Bonds5

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

1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 2868082) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID2868082
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)C(c2ccccc2[N+](=O)[O-])C1=C(O)c1ccccc1
InChIInChI=1S/C19H16N2O6/c22-11-10-20-16(13-8-4-5-9-14(13)21(26)27)15(18(24)19(20)25)17(23)12-6-2-1-3-7-12/h1-9,16,22-23H,10-11H2
InChIKeyMJVFUISPMOZXBD-UHFFFAOYSA-N
XLogP2.01
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 2868082) is 1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCO)C(c2ccccc2[N+](=O)[O-])C1=C(O)c1ccccc1.
What is the InChIKey of 1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is MJVFUISPMOZXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c22-11-10-20-16(13-8-4-5-9-14(13)21(26)27)15(18(24)19(20)25)17(23)12-6-2-1-3-7-12/h1-9,16,22-23H,10-11H2.
What are the key properties of 1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 368.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2868082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).