3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one

C7H8N2O — CID 45087689

IUPAC3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one
SMILESC#C/C=C/N1CC(N)C1=O
InChIInChI=1S/C7H8N2O/c1-2-3-4-9-5-6(8)7(9)10/h1,3-4,6H,5,8H2/b4-3+
InChIKeyBAYNWWJGVSATSB-ONEGZZNKSA-N
MW136.15 g/mol
LogP-0.70
Rot. Bonds1

About 3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one

3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one (PubChem CID 45087689) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one.

Molecular Properties

Compound Name3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one
PubChem CID45087689
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one
SMILESC#C/C=C/N1CC(N)C1=O
InChIInChI=1S/C7H8N2O/c1-2-3-4-9-5-6(8)7(9)10/h1,3-4,6H,5,8H2/b4-3+
InChIKeyBAYNWWJGVSATSB-ONEGZZNKSA-N
XLogP-0.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one?
The IUPAC name of 3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one (CID 45087689) is 3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one.
What is the SMILES notation for 3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one?
The canonical SMILES for 3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one is C#C/C=C/N1CC(N)C1=O.
What is the InChIKey of 3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one?
The InChIKey is BAYNWWJGVSATSB-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H8N2O/c1-2-3-4-9-5-6(8)7(9)10/h1,3-4,6H,5,8H2/b4-3+.
What are the key properties of 3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one?
3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one has a molecular weight of 136.15 g/mol, XLogP of -0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(E)-but-1-en-3-ynyl]azetidin-2-one is sourced from PubChem (CID 45087689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).