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

C13H19N3O3 — CID 145202689

IUPAC4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
SMILESC=CC1=C(/C=C(\CC)[N+](=O)[O-])OCC2CNCCN12
InChIInChI=1S/C13H19N3O3/c1-3-10(16(17)18)7-13-12(4-2)15-6-5-14-8-11(15)9-19-13/h4,7,11,14H,2-3,5-6,8-9H2,1H3/b10-7+
InChIKeySASFWVVGLYFPGO-JXMROGBWSA-N
MW265.31 g/mol
LogP1.26
Rot. Bonds4

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

4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine (PubChem CID 145202689) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
PubChem CID145202689
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
SMILESC=CC1=C(/C=C(\CC)[N+](=O)[O-])OCC2CNCCN12
InChIInChI=1S/C13H19N3O3/c1-3-10(16(17)18)7-13-12(4-2)15-6-5-14-8-11(15)9-19-13/h4,7,11,14H,2-3,5-6,8-9H2,1H3/b10-7+
InChIKeySASFWVVGLYFPGO-JXMROGBWSA-N
XLogP1.26
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.26
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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Related Compounds

4-ethoxy-2-N-(2-morpholin-4-ylethyl)-1-nitrocyclohexa-3,5-diene-1,2-diamine
CID 22922495
6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine
CID 134159226
ethane;3-ethenyl-4-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
CID 142373659
ethane;4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
CID 142373665
ethane;4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
CID 145202688
8a-Deuterio-6-nitro-2,3,4,4a-tetrahydro-1,4-benzoxazine
CID 101774206
3-ethenyl-4-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
CID 142373660
4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
CID 142373666

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
The IUPAC name of 4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine (CID 145202689) is 4-ethenyl-3-[(E)-2-nitrobut-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-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for 4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine is C=CC1=C(/C=C(\CC)[N+](=O)[O-])OCC2CNCCN12.
What is the InChIKey of 4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
The InChIKey is SASFWVVGLYFPGO-JXMROGBWSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-10(16(17)18)7-13-12(4-2)15-6-5-14-8-11(15)9-19-13/h4,7,11,14H,2-3,5-6,8-9H2,1H3/b10-7+.
What are the key properties of 4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine has a molecular weight of 265.31 g/mol, XLogP of 1.26, 4 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-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 145202689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).