1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone

C10H11NO — CID 13012599

IUPAC1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone
SMILESCC(=O)N1[C@@H]2/C=C\C=C/C=C\[C@@H]21
InChIInChI=1S/C10H11NO/c1-8(12)11-9-6-4-2-3-5-7-10(9)11/h2-7,9-10H,1H3/b3-2-,6-4-,7-5-/t9-,10+,11?
InChIKeyKPOZJESHQRPVOF-XCAMVOFDSA-N
MW161.20 g/mol
LogP1.27
Rot. Bonds

About 1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone

1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone (PubChem CID 13012599) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone
PubChem CID13012599
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone
SMILESCC(=O)N1[C@@H]2/C=C\C=C/C=C\[C@@H]21
InChIInChI=1S/C10H11NO/c1-8(12)11-9-6-4-2-3-5-7-10(9)11/h2-7,9-10H,1H3/b3-2-,6-4-,7-5-/t9-,10+,11?
InChIKeyKPOZJESHQRPVOF-XCAMVOFDSA-N
XLogP1.27
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone?
The IUPAC name of 1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone (CID 13012599) is 1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone.
What is the SMILES notation for 1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone?
The canonical SMILES for 1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone is CC(=O)N1[C@@H]2/C=C\C=C/C=C\[C@@H]21.
What is the InChIKey of 1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone?
The InChIKey is KPOZJESHQRPVOF-XCAMVOFDSA-N. The full InChI is InChI=1S/C10H11NO/c1-8(12)11-9-6-4-2-3-5-7-10(9)11/h2-7,9-10H,1H3/b3-2-,6-4-,7-5-/t9-,10+,11?.
What are the key properties of 1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone?
1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone has a molecular weight of 161.20 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone is sourced from PubChem (CID 13012599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).