2-azabicyclo[3.2.1]oct-6-en-3-one

C7H9NO — CID 142035509

IUPAC2-azabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1CC2C=CC(C2)N1
InChIInChI=1S/C7H9NO/c9-7-4-5-1-2-6(3-5)8-7/h1-2,5-6H,3-4H2,(H,8,9)
InChIKeyKHAYGPCEXWWJHS-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.45
Rot. Bonds

About 2-azabicyclo[3.2.1]oct-6-en-3-one

2-azabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 142035509) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2-azabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2-azabicyclo[3.2.1]oct-6-en-3-one
PubChem CID142035509
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2-azabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1CC2C=CC(C2)N1
InChIInChI=1S/C7H9NO/c9-7-4-5-1-2-6(3-5)8-7/h1-2,5-6H,3-4H2,(H,8,9)
InChIKeyKHAYGPCEXWWJHS-UHFFFAOYSA-N
XLogP0.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-bicyclo[3.2.1]oct-6-en-3-one
CID 7057322
(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 6931995
2-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12846325
(4S)-bicyclo[2.2.1]hept-5-en-2-one
CID 139246523
4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one
CID 13347957
4-(fluoromethyl)azetidin-2-one
CID 54536465
(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
CID 177427940
2-azabicyclo[2.2.1]hept-5-ene;ethane
CID 143448110
(5R)-5-ethoxypyrrolidin-2-one
CID 7098910
(4S,6R)-6-ethyl-4-methylpiperidin-2-one
CID 129374994
(4S)-4-(1-hydroxypropyl)azetidin-2-one
CID 18638683
(1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene
CID 171316385

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2-azabicyclo[3.2.1]oct-6-en-3-one (CID 142035509) is 2-azabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2-azabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2-azabicyclo[3.2.1]oct-6-en-3-one is O=C1CC2C=CC(C2)N1.
What is the InChIKey of 2-azabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is KHAYGPCEXWWJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c9-7-4-5-1-2-6(3-5)8-7/h1-2,5-6H,3-4H2,(H,8,9).
What are the key properties of 2-azabicyclo[3.2.1]oct-6-en-3-one?
2-azabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 123.15 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 142035509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).