5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione

C12H10N2O4 — CID 90714825

IUPAC5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione
SMILESCOC(=C1NC(=O)C(N=O)C1=O)c1ccccc1
InChIInChI=1S/C12H10N2O4/c1-18-11(7-5-3-2-4-6-7)8-10(15)9(14-17)12(16)13-8/h2-6,9H,1H3,(H,13,16)
InChIKeyXLKFDDCWCUYJMU-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.84
Rot. Bonds3

About 5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione

5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione (PubChem CID 90714825) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione.

Molecular Properties

Compound Name5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione
PubChem CID90714825
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione
SMILESCOC(=C1NC(=O)C(N=O)C1=O)c1ccccc1
InChIInChI=1S/C12H10N2O4/c1-18-11(7-5-3-2-4-6-7)8-10(15)9(14-17)12(16)13-8/h2-6,9H,1H3,(H,13,16)
InChIKeyXLKFDDCWCUYJMU-UHFFFAOYSA-N
XLogP0.84
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z,5Z)-3-hydroxyimino-5-[methoxy(phenyl)methylidene]pyrrolidine-2,4-dione
CID 10198768
(5Z)-5-[methoxy(phenyl)methylidene]pyrrolidine-2,3,4-trione
CID 69860678
5-[Methoxy(phenyl)methylidene]pyrrolidine-2,3,4-trione
CID 69860679
5-(Methoxyphenylmethylene)-pyrrolidine-2,3,4-trione 3-oxime
CID 73994020
5-[Methoxy(phenyl)methylidene]pyrrolidine-2,4-dione
CID 91278546
(3Z,5E)-3-hydroxyimino-5-[methoxy(phenyl)methylidene]pyrrolidine-2,4-dione
CID 22733467

Frequently Asked Questions

What is the IUPAC name of 5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione?
The IUPAC name of 5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione (CID 90714825) is 5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione.
What is the SMILES notation for 5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione?
The canonical SMILES for 5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione is COC(=C1NC(=O)C(N=O)C1=O)c1ccccc1.
What is the InChIKey of 5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione?
The InChIKey is XLKFDDCWCUYJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-18-11(7-5-3-2-4-6-7)8-10(15)9(14-17)12(16)13-8/h2-6,9H,1H3,(H,13,16).
What are the key properties of 5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione?
5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione has a molecular weight of 246.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methoxy(phenyl)methylidene]-3-nitrosopyrrolidine-2,4-dione is sourced from PubChem (CID 90714825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).