(E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide

C9H13N3O3 — CID 118400727

IUPAC(E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CN1CC(=O)NC(=O)C1
InChIInChI=1S/C9H13N3O3/c1-10-7(13)3-2-4-12-5-8(14)11-9(15)6-12/h2-3H,4-6H2,1H3,(H,10,13)(H,11,14,15)/b3-2+
InChIKeyFRHIJPWDNXKFID-NSCUHMNNSA-N
MW211.22 g/mol
LogP-1.75
Rot. Bonds3

About (E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide

(E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide (PubChem CID 118400727) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is (E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide
PubChem CID118400727
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name(E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CN1CC(=O)NC(=O)C1
InChIInChI=1S/C9H13N3O3/c1-10-7(13)3-2-4-12-5-8(14)11-9(15)6-12/h2-3H,4-6H2,1H3,(H,10,13)(H,11,14,15)/b3-2+
InChIKeyFRHIJPWDNXKFID-NSCUHMNNSA-N
XLogP-1.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide (CID 118400727) is (E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide is CNC(=O)/C=C/CN1CC(=O)NC(=O)C1.
What is the InChIKey of (E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide?
The InChIKey is FRHIJPWDNXKFID-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-10-7(13)3-2-4-12-5-8(14)11-9(15)6-12/h2-3H,4-6H2,1H3,(H,10,13)(H,11,14,15)/b3-2+.
What are the key properties of (E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide?
(E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide has a molecular weight of 211.22 g/mol, XLogP of -1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide is sourced from PubChem (CID 118400727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).