(E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one

C7H12N2O — CID 65244751

IUPAC(E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CC(N)C1
InChIInChI=1S/C7H12N2O/c1-2-3-7(10)9-4-6(8)5-9/h2-3,6H,4-5,8H2,1H3/b3-2+
InChIKeySULTYUBDTBYINX-NSCUHMNNSA-N
MW140.19 g/mol
LogP-0.27
Rot. Bonds1

About (E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one

(E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one (PubChem CID 65244751) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one
PubChem CID65244751
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CC(N)C1
InChIInChI=1S/C7H12N2O/c1-2-3-7(10)9-4-6(8)5-9/h2-3,6H,4-5,8H2,1H3/b3-2+
InChIKeySULTYUBDTBYINX-NSCUHMNNSA-N
XLogP-0.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one (CID 65244751) is (E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one is C/C=C/C(=O)N1CC(N)C1.
What is the InChIKey of (E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one?
The InChIKey is SULTYUBDTBYINX-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12N2O/c1-2-3-7(10)9-4-6(8)5-9/h2-3,6H,4-5,8H2,1H3/b3-2+.
What are the key properties of (E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one?
(E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one has a molecular weight of 140.19 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-aminoazetidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 65244751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).