(3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one

C12H14N2O2 — CID 145330809

IUPAC(3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
SMILESC#C/C=C1C(=C/C)\OCC2CNCC(=O)N\12
InChIInChI=1S/C12H14N2O2/c1-3-5-10-11(4-2)16-8-9-6-13-7-12(15)14(9)10/h1,4-5,9,13H,6-8H2,2H3/b10-5+,11-4+
InChIKeyFKOTZYOJNSGDSD-HRCIMPOESA-N
MW218.26 g/mol
LogP0.24
Rot. Bonds

About (3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one

(3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one (PubChem CID 145330809) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one.

Molecular Properties

Compound Name(3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
PubChem CID145330809
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
SMILESC#C/C=C1C(=C/C)\OCC2CNCC(=O)N\12
InChIInChI=1S/C12H14N2O2/c1-3-5-10-11(4-2)16-8-9-6-13-7-12(15)14(9)10/h1,4-5,9,13H,6-8H2,2H3/b10-5+,11-4+
InChIKeyFKOTZYOJNSGDSD-HRCIMPOESA-N
XLogP0.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one with MolForge

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Related Compounds

ethane;(3E,4E)-3-ethylidene-4-prop-2-enylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
CID 142373394
ethane;(3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one;molecular hydrogen
CID 145330808
ethane;(4E)-3-methylidene-4-(2-methylprop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
CID 145330815
(3E,4E)-3-ethylidene-4-[(E)-3-methylpent-2-enylidene]-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
CID 145348570
(3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
CID 166954061
(3E,4E)-3-ethylidene-4-prop-2-enylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
CID 142373395
(4E)-3-methylidene-4-(2-methylprop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
CID 145330816

Frequently Asked Questions

What is the IUPAC name of (3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one?
The IUPAC name of (3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one (CID 145330809) is (3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one.
What is the SMILES notation for (3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one?
The canonical SMILES for (3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one is C#C/C=C1C(=C/C)\OCC2CNCC(=O)N\12.
What is the InChIKey of (3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one?
The InChIKey is FKOTZYOJNSGDSD-HRCIMPOESA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-5-10-11(4-2)16-8-9-6-13-7-12(15)14(9)10/h1,4-5,9,13H,6-8H2,2H3/b10-5+,11-4+.
What are the key properties of (3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one?
(3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one has a molecular weight of 218.26 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3-ethylidene-4-prop-2-ynylidene-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one is sourced from PubChem (CID 145330809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).