(1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one

C7H9NO — CID 101212572

IUPAC(1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCC[C@@]12C=C[C@@H]1C(=O)N2
InChIInChI=1S/C7H9NO/c1-2-7-4-3-5(7)6(9)8-7/h3-5H,2H2,1H3,(H,8,9)/t5-,7-/m1/s1
InChIKeyRRNRUPDQWMWJQX-IYSWYEEDSA-N
MW123.15 g/mol
LogP0.45
Rot. Bonds1

About (1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one

(1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 101212572) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name(1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID101212572
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCC[C@@]12C=C[C@@H]1C(=O)N2
InChIInChI=1S/C7H9NO/c1-2-7-4-3-5(7)6(9)8-7/h3-5H,2H2,1H3,(H,8,9)/t5-,7-/m1/s1
InChIKeyRRNRUPDQWMWJQX-IYSWYEEDSA-N
XLogP0.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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

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CID 170253196
4-ethylbicyclo[2.2.1]hept-5-en-2-one
CID 150263505
1-(2,2-dimethylpropyl)-3-ethyl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64964468
3-ethyl-4-hydroxy-3-methylpyrrolidine-2,5-dione
CID 54322773
1-(2,2-dimethylbutyl)-3,3-diethyl-6-propan-2-ylpiperazine-2,5-dione
CID 103465427
3-ethyl-3-methyl-6-propan-2-yl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 64903679
2,2-diethyl-5-phenylimidazolidin-4-one
CID 54172527
1-(2-ethoxy-2-methylpropyl)-3-ethyl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 114944478
ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate
CID 23496771
4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 2863775
(3aS,4S,7S,7aS)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070659
3-ethyl-3-methyl-6-propan-2-yl-1-[2-(1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione
CID 64970290

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of (1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 101212572) is (1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for (1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for (1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one is CC[C@@]12C=C[C@@H]1C(=O)N2.
What is the InChIKey of (1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is RRNRUPDQWMWJQX-IYSWYEEDSA-N. The full InChI is InChI=1S/C7H9NO/c1-2-7-4-3-5(7)6(9)8-7/h3-5H,2H2,1H3,(H,8,9)/t5-,7-/m1/s1.
What are the key properties of (1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
(1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 123.15 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 101212572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).