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

C13H16N2O2 — CID 166954061

IUPAC(3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
SMILESC=C/C=C1/OCC2CNCC(=O)N2/C1=C/C=C
InChIInChI=1S/C13H16N2O2/c1-3-5-11-12(6-4-2)17-9-10-7-14-8-13(16)15(10)11/h3-6,10,14H,1-2,7-9H2/b11-5+,12-6+
InChIKeyJJBBMFCEBRHNTC-YDWXAUTNSA-N
MW232.28 g/mol
LogP0.96
Rot. Bonds2

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

(3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one (PubChem CID 166954061) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one.

Molecular Properties

Compound Name(3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
PubChem CID166954061
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
SMILESC=C/C=C1/OCC2CNCC(=O)N2/C1=C/C=C
InChIInChI=1S/C13H16N2O2/c1-3-5-11-12(6-4-2)17-9-10-7-14-8-13(16)15(10)11/h3-6,10,14H,1-2,7-9H2/b11-5+,12-6+
InChIKeyJJBBMFCEBRHNTC-YDWXAUTNSA-N
XLogP0.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one?
The IUPAC name of (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) is (3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one.
What is the SMILES notation for (3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one?
The canonical SMILES for (3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one is C=C/C=C1/OCC2CNCC(=O)N2/C1=C/C=C.
What is the InChIKey of (3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one?
The InChIKey is JJBBMFCEBRHNTC-YDWXAUTNSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-5-11-12(6-4-2)17-9-10-7-14-8-13(16)15(10)11/h3-6,10,14H,1-2,7-9H2/b11-5+,12-6+.
What are the key properties of (3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one?
(3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one has a molecular weight of 232.28 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3,4-bis(prop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one is sourced from PubChem (CID 166954061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).