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

C10H19N3O3 — CID 144927423

IUPACethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide
SMILESCC.CNC(=O)/C=C/CN1CCOC(=O)N1
InChIInChI=1S/C8H13N3O3.C2H6/c1-9-7(12)3-2-4-11-5-6-14-8(13)10-11;1-2/h2-3H,4-6H2,1H3,(H,9,12)(H,10,13);1-2H3/b3-2+;
InChIKeySQRQMGFECRJRME-SQQVDAMQSA-N
MW229.28 g/mol
LogP0.27
Rot. Bonds3

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

ethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide (PubChem CID 144927423) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide.

Molecular Properties

Compound Nameethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide
PubChem CID144927423
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Nameethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide
SMILESCC.CNC(=O)/C=C/CN1CCOC(=O)N1
InChIInChI=1S/C8H13N3O3.C2H6/c1-9-7(12)3-2-4-11-5-6-14-8(13)10-11;1-2/h2-3H,4-6H2,1H3,(H,9,12)(H,10,13);1-2H3/b3-2+;
InChIKeySQRQMGFECRJRME-SQQVDAMQSA-N
XLogP0.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.27
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 ethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide?
The IUPAC name of ethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide (CID 144927423) is ethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide.
What is the SMILES notation for ethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide?
The canonical SMILES for ethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide is CC.CNC(=O)/C=C/CN1CCOC(=O)N1.
What is the InChIKey of ethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide?
The InChIKey is SQRQMGFECRJRME-SQQVDAMQSA-N. The full InChI is InChI=1S/C8H13N3O3.C2H6/c1-9-7(12)3-2-4-11-5-6-14-8(13)10-11;1-2/h2-3H,4-6H2,1H3,(H,9,12)(H,10,13);1-2H3/b3-2+;.
What are the key properties of ethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide?
ethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide has a molecular weight of 229.28 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methyl-4-(2-oxo-1,3,4-oxadiazinan-4-yl)but-2-enamide is sourced from PubChem (CID 144927423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).