2-Methylidene-3-methyliminobutanal

C₆H₉NO — CID 123318056

About 2-Methylidene-3-methyliminobutanal

2-Methylidene-3-methyliminobutanal (PubChem CID 123318056) has the molecular formula C₆H₉NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-methylidene-3-methyliminobutanal.

Molecular Properties

• Compound Name: 2-Methylidene-3-methyliminobutanal
• PubChem CID: 123318056
• Molecular Formula: C₆H₉NO
• Molecular Weight: 111.14 g/mol
• Exact Mass: 111.07
• IUPAC Name: 2-methylidene-3-methyliminobutanal
• SMILES: C=C(C=O)/C(C)=N/C
• InChI: InChI=1S/C6H9NO/c1-5(4-8)6(2)7-3/h4H,1H2,2-3H3/b7-6+
• InChIKey: DADPIHYLIAYAPZ-VOTSOKGWSA-N
• XLogP: 0.83
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	111.14
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 2-Methylidene-3-methyliminobutanal?

The IUPAC name of 2-Methylidene-3-methyliminobutanal (CID 123318056) is 2-methylidene-3-methyliminobutanal.

What is the SMILES notation for 2-Methylidene-3-methyliminobutanal?

The canonical SMILES for 2-Methylidene-3-methyliminobutanal is C=C(C=O)/C(C)=N/C.

What is the InChIKey of 2-Methylidene-3-methyliminobutanal?

The InChIKey is DADPIHYLIAYAPZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(4-8)6(2)7-3/h4H,1H2,2-3H3/b7-6+.

What are the key properties of 2-Methylidene-3-methyliminobutanal?

2-Methylidene-3-methyliminobutanal has a molecular weight of 111.14 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-Methylidene-3-methyliminobutanal is sourced from PubChem (CID 123318056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123318056 — identifiers, structure, computed properties (public domain)

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