1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone

C8H11NO — CID 13050057

IUPAC1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone
SMILESCC(=O)N1CC2C=CC1C2
InChIInChI=1S/C8H11NO/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-8H,4-5H2,1H3
InChIKeyJFTBWSCRDQEFEU-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.79
Rot. Bonds

About 1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone

1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone (PubChem CID 13050057) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone
PubChem CID13050057
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone
SMILESCC(=O)N1CC2C=CC1C2
InChIInChI=1S/C8H11NO/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-8H,4-5H2,1H3
InChIKeyJFTBWSCRDQEFEU-UHFFFAOYSA-N
XLogP0.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone?
The IUPAC name of 1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone (CID 13050057) is 1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone.
What is the SMILES notation for 1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone?
The canonical SMILES for 1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone is CC(=O)N1CC2C=CC1C2.
What is the InChIKey of 1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone?
The InChIKey is JFTBWSCRDQEFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-8H,4-5H2,1H3.
What are the key properties of 1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone?
1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone has a molecular weight of 137.18 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanone is sourced from PubChem (CID 13050057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).