(3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione

C12H10FNO2 — CID 110458075

IUPAC(3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C/C(=C\c2cccc(F)c2)C1=O
InChIInChI=1S/C12H10FNO2/c1-14-11(15)7-9(12(14)16)5-8-3-2-4-10(13)6-8/h2-6H,7H2,1H3/b9-5+
InChIKeyHFRDKEGHZUTOPZ-WEVVVXLNSA-N
MW219.22 g/mol
LogP1.60
Rot. Bonds1

About (3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione

(3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione (PubChem CID 110458075) has the molecular formula C12H10FNO2 and a molecular weight of 219.22 g/mol. Its IUPAC name is (3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione
PubChem CID110458075
Molecular FormulaC12H10FNO2
Molecular Weight219.22 g/mol
Exact Mass219.07
IUPAC Name(3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C/C(=C\c2cccc(F)c2)C1=O
InChIInChI=1S/C12H10FNO2/c1-14-11(15)7-9(12(14)16)5-8-3-2-4-10(13)6-8/h2-6H,7H2,1H3/b9-5+
InChIKeyHFRDKEGHZUTOPZ-WEVVVXLNSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 8833143
3-[(3-fluorophenyl)methylidene]oxolane-2,5-dione
CID 123467894
(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one
CID 5469550
(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
CID 6283777
3-[(3-fluorophenyl)methylidene]thian-4-one
CID 131874625
(2E)-2-[(3-fluorophenyl)methylidene]-5-hydroxy-3H-inden-1-one
CID 134149885
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 5405944
(5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 7326477
(6E)-6-[(3-fluorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5469394
2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 175122216
(2E)-2-[(3-fluorophenyl)methylidene]-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535378
5-[(3-fluorophenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 19166951

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione (CID 110458075) is (3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione is CN1C(=O)C/C(=C\c2cccc(F)c2)C1=O.
What is the InChIKey of (3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione?
The InChIKey is HFRDKEGHZUTOPZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-14-11(15)7-9(12(14)16)5-8-3-2-4-10(13)6-8/h2-6H,7H2,1H3/b9-5+.
What are the key properties of (3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione?
(3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione has a molecular weight of 219.22 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 110458075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).