3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate

C14H12NO4- — CID 6994910

IUPAC3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate
SMILESO=C([O-])CCN1C/C(=C\c2ccccc2)C(=O)C1=O
InChIInChI=1S/C14H13NO4/c16-12(17)6-7-15-9-11(13(18)14(15)19)8-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,16,17)/p-1/b11-8+
InChIKeyXKWFVQIWIXUCSQ-DHZHZOJOSA-M
MW258.25 g/mol
LogP-0.38
Rot. Bonds4

About 3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate

3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate (PubChem CID 6994910) has the molecular formula C14H12NO4- and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Name3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate
PubChem CID6994910
Molecular FormulaC14H12NO4-
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate
SMILESO=C([O-])CCN1C/C(=C\c2ccccc2)C(=O)C1=O
InChIInChI=1S/C14H13NO4/c16-12(17)6-7-15-9-11(13(18)14(15)19)8-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,16,17)/p-1/b11-8+
InChIKeyXKWFVQIWIXUCSQ-DHZHZOJOSA-M
XLogP-0.38
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate
CID 6994913
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 92525093
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
(4E)-4-benzylidene-1-(dimethylamino)pyrrolidine-2,3-dione
CID 39354240
(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 21116230
3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one
CID 54220002
3,5-dibenzylidene-1-butylpiperidin-4-one
CID 54431976
1-acetyl-3,5-dibenzylidenepiperidin-4-one;N-methylmethanamine
CID 67567619
(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one
CID 70685306
(3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one
CID 134096311
3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid
CID 3061003

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate?
The IUPAC name of 3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate (CID 6994910) is 3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for 3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate?
The canonical SMILES for 3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate is O=C([O-])CCN1C/C(=C\c2ccccc2)C(=O)C1=O.
What is the InChIKey of 3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate?
The InChIKey is XKWFVQIWIXUCSQ-DHZHZOJOSA-M. The full InChI is InChI=1S/C14H13NO4/c16-12(17)6-7-15-9-11(13(18)14(15)19)8-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,16,17)/p-1/b11-8+.
What are the key properties of 3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate?
3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 258.25 g/mol, XLogP of -0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 6994910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).