3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one

C14H21NO — CID 70997461

IUPAC3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC/C=C\CC/C=C/CN1CC2CC2C1=O
InChIInChI=1S/C14H21NO/c1-2-3-4-5-6-7-8-9-15-11-12-10-13(12)14(15)16/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3/b4-3-,8-7+
InChIKeyPGWBZUKMLHDGCS-ODYTWBPASA-N
MW219.33 g/mol
LogP2.77
Rot. Bonds6

About 3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one

3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 70997461) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID70997461
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC/C=C\CC/C=C/CN1CC2CC2C1=O
InChIInChI=1S/C14H21NO/c1-2-3-4-5-6-7-8-9-15-11-12-10-13(12)14(15)16/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3/b4-3-,8-7+
InChIKeyPGWBZUKMLHDGCS-ODYTWBPASA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one (CID 70997461) is 3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one is CC/C=C\CC/C=C/CN1CC2CC2C1=O.
What is the InChIKey of 3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is PGWBZUKMLHDGCS-ODYTWBPASA-N. The full InChI is InChI=1S/C14H21NO/c1-2-3-4-5-6-7-8-9-15-11-12-10-13(12)14(15)16/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3/b4-3-,8-7+.
What are the key properties of 3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one?
3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 70997461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).