1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone

C8H13NO — CID 135032143

IUPAC1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone
SMILESC=CCC[C@@H]1N[C@H]1C(C)=O
InChIInChI=1S/C8H13NO/c1-3-4-5-7-8(9-7)6(2)10/h3,7-9H,1,4-5H2,2H3/t7-,8-/m0/s1
InChIKeyDAGYTRXCQSJXEY-YUMQZZPRSA-N
MW139.20 g/mol
LogP0.88
Rot. Bonds4

About 1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone

1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone (PubChem CID 135032143) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone
PubChem CID135032143
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone
SMILESC=CCC[C@@H]1N[C@H]1C(C)=O
InChIInChI=1S/C8H13NO/c1-3-4-5-7-8(9-7)6(2)10/h3,7-9H,1,4-5H2,2H3/t7-,8-/m0/s1
InChIKeyDAGYTRXCQSJXEY-YUMQZZPRSA-N
XLogP0.88
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone (CID 135032143) is 1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone is C=CCC[C@@H]1N[C@H]1C(C)=O.
What is the InChIKey of 1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone?
The InChIKey is DAGYTRXCQSJXEY-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-4-5-7-8(9-7)6(2)10/h3,7-9H,1,4-5H2,2H3/t7-,8-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone?
1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone has a molecular weight of 139.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-but-3-enylaziridin-2-yl]ethanone is sourced from PubChem (CID 135032143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).