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

C14H22N2O2 — CID 145330808

IUPACethane;(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
SMILESC#C/C=C1C(=C/C)\OCC2CNCC(=O)N\12.CC.[H][H]
InChIInChI=1S/C12H14N2O2.C2H6.H2/c1-3-5-10-11(4-2)16-8-9-6-13-7-12(15)14(9)10;1-2;/h1,4-5,9,13H,6-8H2,2H3;1-2H3;1H/b10-5+,11-4+;;
InChIKeyVKNJQEWATUXXAG-YMSIXZKBSA-N
MW250.34 g/mol
LogP1.51
Rot. Bonds

About 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

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 (PubChem CID 145330808) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID145330808
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethane;(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
SMILESC#C/C=C1C(=C/C)\OCC2CNCC(=O)N\12.CC.[H][H]
InChIInChI=1S/C12H14N2O2.C2H6.H2/c1-3-5-10-11(4-2)16-8-9-6-13-7-12(15)14(9)10;1-2;/h1,4-5,9,13H,6-8H2,2H3;1-2H3;1H/b10-5+,11-4+;;
InChIKeyVKNJQEWATUXXAG-YMSIXZKBSA-N
XLogP1.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C/C=C1C(=C/C)\OCC2CNCC(=O)N\12.CC.[H][H].
What is the InChIKey of 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?
The InChIKey is VKNJQEWATUXXAG-YMSIXZKBSA-N. The full InChI is InChI=1S/C12H14N2O2.C2H6.H2/c1-3-5-10-11(4-2)16-8-9-6-13-7-12(15)14(9)10;1-2;/h1,4-5,9,13H,6-8H2,2H3;1-2H3;1H/b10-5+,11-4+;;.
What are the key properties of 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?
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 has a molecular weight of 250.34 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145330808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).