4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C13H22N2O — CID 88558640

IUPAC4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESC/C=C\C(=C/C)CN1CCOC2CNCC21
InChIInChI=1S/C13H22N2O/c1-3-5-11(4-2)10-15-6-7-16-13-9-14-8-12(13)15/h3-5,12-14H,6-10H2,1-2H3/b5-3-,11-4+
InChIKeyPNLZQNVKIFSYAR-DVJFJSKXSA-N
MW222.33 g/mol
LogP1.18
Rot. Bonds3

About 4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 88558640) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID88558640
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESC/C=C\C(=C/C)CN1CCOC2CNCC21
InChIInChI=1S/C13H22N2O/c1-3-5-11(4-2)10-15-6-7-16-13-9-14-8-12(13)15/h3-5,12-14H,6-10H2,1-2H3/b5-3-,11-4+
InChIKeyPNLZQNVKIFSYAR-DVJFJSKXSA-N
XLogP1.18
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 88558640) is 4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is C/C=C\C(=C/C)CN1CCOC2CNCC21.
What is the InChIKey of 4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is PNLZQNVKIFSYAR-DVJFJSKXSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-5-11(4-2)10-15-6-7-16-13-9-14-8-12(13)15/h3-5,12-14H,6-10H2,1-2H3/b5-3-,11-4+.
What are the key properties of 4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 222.33 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 88558640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).