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

C12H16N2O4 — CID 142373429

IUPAC4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine
SMILESC=CC1=C(/C=C(\C)[N+](=O)[O-])OCC2COCCN12
InChIInChI=1S/C12H16N2O4/c1-3-11-12(6-9(2)14(15)16)18-8-10-7-17-5-4-13(10)11/h3,6,10H,1,4-5,7-8H2,2H3/b9-6+
InChIKeyVWGAYDPWVZIQII-RMKNXTFCSA-N
MW252.27 g/mol
LogP1.30
Rot. Bonds3

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

4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine (PubChem CID 142373429) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine.

Molecular Properties

Compound Name4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine
PubChem CID142373429
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine
SMILESC=CC1=C(/C=C(\C)[N+](=O)[O-])OCC2COCCN12
InChIInChI=1S/C12H16N2O4/c1-3-11-12(6-9(2)14(15)16)18-8-10-7-17-5-4-13(10)11/h3,6,10H,1,4-5,7-8H2,2H3/b9-6+
InChIKeyVWGAYDPWVZIQII-RMKNXTFCSA-N
XLogP1.30
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
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-(7-Methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine
CID 139420776
ethane;4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine
CID 142373428
ethane;4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
CID 142373665
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-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine?
The IUPAC name of 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine (CID 142373429) is 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine.
What is the SMILES notation for 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine?
The canonical SMILES for 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine is C=CC1=C(/C=C(\C)[N+](=O)[O-])OCC2COCCN12.
What is the InChIKey of 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine?
The InChIKey is VWGAYDPWVZIQII-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-11-12(6-9(2)14(15)16)18-8-10-7-17-5-4-13(10)11/h3,6,10H,1,4-5,7-8H2,2H3/b9-6+.
What are the key properties of 4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine?
4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine has a molecular weight of 252.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 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]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine is sourced from PubChem (CID 142373429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).