4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine

C12H17N3O3 — CID 142373666

IUPAC4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
SMILESC=CC1=C(/C=C(\C)[N+](=O)[O-])OCC2CNCCN12
InChIInChI=1S/C12H17N3O3/c1-3-11-12(6-9(2)15(16)17)18-8-10-7-13-4-5-14(10)11/h3,6,10,13H,1,4-5,7-8H2,2H3/b9-6+
InChIKeyBHCRYSSSBARIIK-RMKNXTFCSA-N
MW251.29 g/mol
LogP0.87
Rot. Bonds3

About 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine

4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine (PubChem CID 142373666) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
PubChem CID142373666
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
SMILESC=CC1=C(/C=C(\C)[N+](=O)[O-])OCC2CNCCN12
InChIInChI=1S/C12H17N3O3/c1-3-11-12(6-9(2)15(16)17)18-8-10-7-13-4-5-14(10)11/h3,6,10,13H,1,4-5,7-8H2,2H3/b9-6+
InChIKeyBHCRYSSSBARIIK-RMKNXTFCSA-N
XLogP0.87
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
The IUPAC name of 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine (CID 142373666) is 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine is C=CC1=C(/C=C(\C)[N+](=O)[O-])OCC2CNCCN12.
What is the InChIKey of 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
The InChIKey is BHCRYSSSBARIIK-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-11-12(6-9(2)15(16)17)18-8-10-7-13-4-5-14(10)11/h3,6,10,13H,1,4-5,7-8H2,2H3/b9-6+.
What are the key properties of 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine has a molecular weight of 251.29 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 142373666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).