3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride

C₈H₁₂ClN — CID 143610021

About 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride

3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride (PubChem CID 143610021) has the molecular formula C₈H₁₂ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride.

Molecular Properties

• Compound Name: 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride
• PubChem CID: 143610021
• Molecular Formula: C₈H₁₂ClN
• Molecular Weight: 157.64 g/mol
• Exact Mass: 157.07
• IUPAC Name: 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride
• SMILES: C=C(C)C/C(Cl)=N/C=C\C
• InChI: InChI=1S/C8H12ClN/c1-4-5-10-8(9)6-7(2)3/h4-5H,2,6H2,1,3H3/b5-4-,10-8-
• InChIKey: FEXWERZTRQRBMO-BXPWTJTASA-N
• XLogP: 3.12
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	157.64
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?

The IUPAC name of 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride (CID 143610021) is 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride.

What is the SMILES notation for 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?

The canonical SMILES for 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride is C=C(C)C/C(Cl)=N/C=C\C.

What is the InChIKey of 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?

The InChIKey is FEXWERZTRQRBMO-BXPWTJTASA-N. The full InChI is InChI=1S/C8H12ClN/c1-4-5-10-8(9)6-7(2)3/h4-5H,2,6H2,1,3H3/b5-4-,10-8-.

What are the key properties of 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?

3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride has a molecular weight of 157.64 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride is sourced from PubChem (CID 143610021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143610021 — identifiers, structure, computed properties (public domain)

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