1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen

C₈H₁₈N₂O — CID 144771107

About 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen

1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen (PubChem CID 144771107) has the molecular formula C₈H₁₈N₂O and a molecular weight of 158.25 g/mol. Its IUPAC name is 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
• PubChem CID: 144771107
• Molecular Formula: C₈H₁₈N₂O
• Molecular Weight: 158.25 g/mol
• Exact Mass: 158.14
• IUPAC Name: 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
• SMILES: C=CC(=O)N1CC(N)C1.CC.[H][H]
• InChI: InChI=1S/C6H10N2O.C2H6.H2/c1-2-6(9)8-3-5(7)4-8;1-2;/h2,5H,1,3-4,7H2;1-2H3;1H
• InChIKey: ZRSJIWQNHDNXOY-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 46.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	158.25
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen?

The IUPAC name of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen (CID 144771107) is 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen.

What is the SMILES notation for 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen?

The canonical SMILES for 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen is C=CC(=O)N1CC(N)C1.CC.[H][H].

What is the InChIKey of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen?

The InChIKey is ZRSJIWQNHDNXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C2H6.H2/c1-2-6(9)8-3-5(7)4-8;1-2;/h2,5H,1,3-4,7H2;1-2H3;1H.

What are the key properties of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen?

1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen has a molecular weight of 158.25 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen is sourced from PubChem (CID 144771107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144771107 — identifiers, structure, computed properties (public domain)

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