(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione

C19H16N2O5 — CID 5336949

IUPAC(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O5/c1-11-7-9-12(10-8-11)17(22)15-16(20(2)19(24)18(15)23)13-5-3-4-6-14(13)21(25)26/h3-10,16,22H,1-2H3/b17-15+
InChIKeyVLCLDBGMQKWXQI-BMRADRMJSA-N
MW352.35 g/mol
LogP2.95
Rot. Bonds3

About (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 5336949) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID5336949
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O5/c1-11-7-9-12(10-8-11)17(22)15-16(20(2)19(24)18(15)23)13-5-3-4-6-14(13)21(25)26/h3-10,16,22H,1-2H3/b17-15+
InChIKeyVLCLDBGMQKWXQI-BMRADRMJSA-N
XLogP2.95
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 5336949) is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is VLCLDBGMQKWXQI-BMRADRMJSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11-7-9-12(10-8-11)17(22)15-16(20(2)19(24)18(15)23)13-5-3-4-6-14(13)21(25)26/h3-10,16,22H,1-2H3/b17-15+.
What are the key properties of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 352.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5336949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).