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

C14H22N2O4 — CID 142373428

IUPACethane;4-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.CC
InChIInChI=1S/C12H16N2O4.C2H6/c1-3-11-12(6-9(2)14(15)16)18-8-10-7-17-5-4-13(10)11;1-2/h3,6,10H,1,4-5,7-8H2,2H3;1-2H3/b9-6+;
InChIKeyRROSSNXNEDZEQS-MLBSPLJJSA-N
MW282.34 g/mol
LogP2.32
Rot. Bonds3

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

ethane;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 142373428) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethane;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 Nameethane;4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine
PubChem CID142373428
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nameethane;4-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.CC
InChIInChI=1S/C12H16N2O4.C2H6/c1-3-11-12(6-9(2)14(15)16)18-8-10-7-17-5-4-13(10)11;1-2/h3,6,10H,1,4-5,7-8H2,2H3;1-2H3/b9-6+;
InChIKeyRROSSNXNEDZEQS-MLBSPLJJSA-N
XLogP2.32
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of ethane;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 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) is ethane;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 ethane;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 ethane;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.CC.
What is the InChIKey of ethane;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 RROSSNXNEDZEQS-MLBSPLJJSA-N. The full InChI is InChI=1S/C12H16N2O4.C2H6/c1-3-11-12(6-9(2)14(15)16)18-8-10-7-17-5-4-13(10)11;1-2/h3,6,10H,1,4-5,7-8H2,2H3;1-2H3/b9-6+;.
What are the key properties of ethane;4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine?
ethane;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 282.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 142373428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).