2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene

C12H13NO — CID 164671151

IUPAC2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene
SMILESC/C=C/C=C/C=C/C1=NCCC2=C1O2
InChIInChI=1S/C12H13NO/c1-2-3-4-5-6-7-10-12-11(14-12)8-9-13-10/h2-7H,8-9H2,1H3/b3-2+,5-4+,7-6+
InChIKeyKGXIWGXHUAWHJI-ICDJNDDTSA-N
MW187.24 g/mol
LogP2.76
Rot. Bonds3

About 2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene

2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene (PubChem CID 164671151) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene.

Molecular Properties

Compound Name2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene
PubChem CID164671151
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene
SMILESC/C=C/C=C/C=C/C1=NCCC2=C1O2
InChIInChI=1S/C12H13NO/c1-2-3-4-5-6-7-10-12-11(14-12)8-9-13-10/h2-7H,8-9H2,1H3/b3-2+,5-4+,7-6+
InChIKeyKGXIWGXHUAWHJI-ICDJNDDTSA-N
XLogP2.76
TPSA24.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene?
The IUPAC name of 2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene (CID 164671151) is 2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene.
What is the SMILES notation for 2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene?
The canonical SMILES for 2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene is C/C=C/C=C/C=C/C1=NCCC2=C1O2.
What is the InChIKey of 2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene?
The InChIKey is KGXIWGXHUAWHJI-ICDJNDDTSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-3-4-5-6-7-10-12-11(14-12)8-9-13-10/h2-7H,8-9H2,1H3/b3-2+,5-4+,7-6+.
What are the key properties of 2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene?
2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene has a molecular weight of 187.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2-diene is sourced from PubChem (CID 164671151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).