(1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one

C8H9NO2 — CID 91425949

IUPAC(1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one
SMILESCC(=O)N1C(=O)C2=CC[C@H]1C2
InChIInChI=1S/C8H9NO2/c1-5(10)9-7-3-2-6(4-7)8(9)11/h2,7H,3-4H2,1H3/t7-/m0/s1
InChIKeyUQMIPTKTNWIZJE-ZETCQYMHSA-N
MW151.16 g/mol
LogP0.46
Rot. Bonds

About (1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one

(1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one (PubChem CID 91425949) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is (1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one.

Molecular Properties

Compound Name(1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one
PubChem CID91425949
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name(1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one
SMILESCC(=O)N1C(=O)C2=CC[C@H]1C2
InChIInChI=1S/C8H9NO2/c1-5(10)9-7-3-2-6(4-7)8(9)11/h2,7H,3-4H2,1H3/t7-/m0/s1
InChIKeyUQMIPTKTNWIZJE-ZETCQYMHSA-N
XLogP0.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 11355578
3-Oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbaldehyde
CID 14395198
cis-2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 11378591
Cyclohex-1-en-1-yl(pyrrolidin-1-yl)methanone
CID 13724310
2-Butanoyl-2-azabicyclo[2.2.1]hept-5-EN-3-one
CID 22673285
7-Methyl-1,2,5,8-tetrahydropyrrolizin-3-one
CID 11829507
8-methyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one
CID 12913464
(S)-2-Methyl-5,6,7,7a-tetrahydro-3H-pyrrolizin-3-one
CID 15248425
(8S)-2-methyl-5,6,7,8-tetrahydropyrrolizin-3-one
CID 15248426
1-Methyl-2-ethyl-4-carbamoyl-6-oxodihydropyridine
CID 129714925
1,3-Dipropylpyrrole-2,5-dione
CID 17973878
1-Ethyl-3-pentylpyrrole-2,5-dione
CID 22388773

Frequently Asked Questions

What is the IUPAC name of (1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one?
The IUPAC name of (1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one (CID 91425949) is (1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one.
What is the SMILES notation for (1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one?
The canonical SMILES for (1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one is CC(=O)N1C(=O)C2=CC[C@H]1C2.
What is the InChIKey of (1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one?
The InChIKey is UQMIPTKTNWIZJE-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H9NO2/c1-5(10)9-7-3-2-6(4-7)8(9)11/h2,7H,3-4H2,1H3/t7-/m0/s1.
What are the key properties of (1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one?
(1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one has a molecular weight of 151.16 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one is sourced from PubChem (CID 91425949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).