(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide

C8H13N3O3 — CID 118400730

IUPAC(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide
SMILESCNC(=O)/C=C/CN1CCOC(=O)N1
InChIInChI=1S/C8H13N3O3/c1-9-7(12)3-2-4-11-5-6-14-8(13)10-11/h2-3H,4-6H2,1H3,(H,9,12)(H,10,13)/b3-2+
InChIKeyPJQXLRGURBJBCR-NSCUHMNNSA-N
MW199.21 g/mol
LogP-0.75
Rot. Bonds3

About (E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide

(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide (PubChem CID 118400730) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is (E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide
PubChem CID118400730
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide
SMILESCNC(=O)/C=C/CN1CCOC(=O)N1
InChIInChI=1S/C8H13N3O3/c1-9-7(12)3-2-4-11-5-6-14-8(13)10-11/h2-3H,4-6H2,1H3,(H,9,12)(H,10,13)/b3-2+
InChIKeyPJQXLRGURBJBCR-NSCUHMNNSA-N
XLogP-0.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide?
The IUPAC name of (E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide (CID 118400730) is (E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide.
What is the SMILES notation for (E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide?
The canonical SMILES for (E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide is CNC(=O)/C=C/CN1CCOC(=O)N1.
What is the InChIKey of (E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide?
The InChIKey is PJQXLRGURBJBCR-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-9-7(12)3-2-4-11-5-6-14-8(13)10-11/h2-3H,4-6H2,1H3,(H,9,12)(H,10,13)/b3-2+.
What are the key properties of (E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide?
(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide has a molecular weight of 199.21 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide is sourced from PubChem (CID 118400730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).