(3E)-3-butylideneazetidin-2-one

C7H11NO — CID 55298756

IUPAC(3E)-3-butylideneazetidin-2-one
SMILESCCC/C=C1\CNC1=O
InChIInChI=1S/C7H11NO/c1-2-3-4-6-5-8-7(6)9/h4H,2-3,5H2,1H3,(H,8,9)/b6-4+
InChIKeyKYRBRFXZKFKSKE-GQCTYLIASA-N
MW125.17 g/mol
LogP0.84
Rot. Bonds2

About (3E)-3-butylideneazetidin-2-one

(3E)-3-butylideneazetidin-2-one (PubChem CID 55298756) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (3E)-3-butylideneazetidin-2-one.

Molecular Properties

Compound Name(3E)-3-butylideneazetidin-2-one
PubChem CID55298756
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(3E)-3-butylideneazetidin-2-one
SMILESCCC/C=C1\CNC1=O
InChIInChI=1S/C7H11NO/c1-2-3-4-6-5-8-7(6)9/h4H,2-3,5H2,1H3,(H,8,9)/b6-4+
InChIKeyKYRBRFXZKFKSKE-GQCTYLIASA-N
XLogP0.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-butylideneazetidin-2-one?
The IUPAC name of (3E)-3-butylideneazetidin-2-one (CID 55298756) is (3E)-3-butylideneazetidin-2-one.
What is the SMILES notation for (3E)-3-butylideneazetidin-2-one?
The canonical SMILES for (3E)-3-butylideneazetidin-2-one is CCC/C=C1\CNC1=O.
What is the InChIKey of (3E)-3-butylideneazetidin-2-one?
The InChIKey is KYRBRFXZKFKSKE-GQCTYLIASA-N. The full InChI is InChI=1S/C7H11NO/c1-2-3-4-6-5-8-7(6)9/h4H,2-3,5H2,1H3,(H,8,9)/b6-4+.
What are the key properties of (3E)-3-butylideneazetidin-2-one?
(3E)-3-butylideneazetidin-2-one has a molecular weight of 125.17 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-butylideneazetidin-2-one is sourced from PubChem (CID 55298756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).