3-hydroxy-2-acetyl-but-2-enimine

C₆H₉NO₂ — CID 135535724

About 3-hydroxy-2-acetyl-but-2-enimine

3-hydroxy-2-acetyl-but-2-enimine (PubChem CID 135535724) has the molecular formula C₆H₉NO₂ and a molecular weight of 127.14 g/mol. Its IUPAC name is 4-hydroxy-3-methanimidoylpent-3-en-2-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-acetyl-but-2-enimine
• PubChem CID: 135535724
• Molecular Formula: C₆H₉NO₂
• Molecular Weight: 127.14 g/mol
• Exact Mass: 127.06
• IUPAC Name: 4-hydroxy-3-methanimidoylpent-3-en-2-one
• SMILES: [H]/N=C/C(C(C)=O)=C(C)O
• InChI: InChI=1S/C6H9NO2/c1-4(8)6(3-7)5(2)9/h3,7-8H,1-2H3/b6-4?,7-3+
• InChIKey: BMGPWEKVYXCJFY-GAUUODGCSA-N
• XLogP: 1.06
• TPSA: 61.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	127.14
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-acetyl-but-2-enimine?

The IUPAC name of 3-hydroxy-2-acetyl-but-2-enimine (CID 135535724) is 4-hydroxy-3-methanimidoylpent-3-en-2-one.

What is the SMILES notation for 3-hydroxy-2-acetyl-but-2-enimine?

The canonical SMILES for 3-hydroxy-2-acetyl-but-2-enimine is [H]/N=C/C(C(C)=O)=C(C)O.

What is the InChIKey of 3-hydroxy-2-acetyl-but-2-enimine?

The InChIKey is BMGPWEKVYXCJFY-GAUUODGCSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(8)6(3-7)5(2)9/h3,7-8H,1-2H3/b6-4?,7-3+.

What are the key properties of 3-hydroxy-2-acetyl-but-2-enimine?

3-hydroxy-2-acetyl-but-2-enimine has a molecular weight of 127.14 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-acetyl-but-2-enimine is sourced from PubChem (CID 135535724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135535724 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.