1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone

C12H17NO2 — CID 5231284

IUPAC1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone
SMILESCC(=O)C1=CCCC2CCC1N2C(C)=O
InChIInChI=1S/C12H17NO2/c1-8(14)11-5-3-4-10-6-7-12(11)13(10)9(2)15/h5,10,12H,3-4,6-7H2,1-2H3
InChIKeyXSHLUKAWWKDHOQ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.68
Rot. Bonds1

About 1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone

1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone (PubChem CID 5231284) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone.

Molecular Properties

Compound Name1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone
PubChem CID5231284
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone
SMILESCC(=O)C1=CCCC2CCC1N2C(C)=O
InChIInChI=1S/C12H17NO2/c1-8(14)11-5-3-4-10-6-7-12(11)13(10)9(2)15/h5,10,12H,3-4,6-7H2,1-2H3
InChIKeyXSHLUKAWWKDHOQ-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethanone, 1-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-(9CI)
CID 585756
Homoanatoxin
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1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10012258
N,N,8-trimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
CID 44305065
4-Oxohomoanatoxin-A
CID 71419096
2-Acetyltrop-2-ene
CID 10877478
Ferruginine methiodide
CID 135048
N,N-Dimethylanatoxin
CID 165339994
1-(1,2,3,5,6,8a-Hexahydroindolizin-8-yl)butan-1-one
CID 10932306
1-((8aR)-1,2,3,5,6,8a-Hexahydroindolizin-8-yl)butan-1-one
CID 182107
(1R)-N-(t-Butoxycarbonyl)anatoxin a
CID 176516
(R,R)-(+)-Homoanatoxin A hydrochloride
CID 20056049

Frequently Asked Questions

What is the IUPAC name of 1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone?
The IUPAC name of 1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone (CID 5231284) is 1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone.
What is the SMILES notation for 1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone?
The canonical SMILES for 1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone is CC(=O)C1=CCCC2CCC1N2C(C)=O.
What is the InChIKey of 1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone?
The InChIKey is XSHLUKAWWKDHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(14)11-5-3-4-10-6-7-12(11)13(10)9(2)15/h5,10,12H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone?
1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone has a molecular weight of 207.27 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-acetyl-9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone is sourced from PubChem (CID 5231284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).