3-chloro-N-methylbut-3-en-2-imine

C₅H₈ClN — CID 123650556

About 3-chloro-N-methylbut-3-en-2-imine

3-chloro-N-methylbut-3-en-2-imine (PubChem CID 123650556) has the molecular formula C₅H₈ClN and a molecular weight of 117.58 g/mol. Its IUPAC name is 3-chloro-N-methylbut-3-en-2-imine.

Molecular Properties

• Compound Name: 3-chloro-N-methylbut-3-en-2-imine
• PubChem CID: 123650556
• Molecular Formula: C₅H₈ClN
• Molecular Weight: 117.58 g/mol
• Exact Mass: 117.03
• IUPAC Name: 3-chloro-N-methylbut-3-en-2-imine
• SMILES: C=C(Cl)/C(C)=N/C
• InChI: InChI=1S/C5H8ClN/c1-4(6)5(2)7-3/h1H2,2-3H3/b7-5+
• InChIKey: CJYFOBCHUSYDLU-FNORWQNLSA-N
• XLogP: 1.83
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 7
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	117.58
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methylbut-3-en-2-imine?

The IUPAC name of 3-chloro-N-methylbut-3-en-2-imine (CID 123650556) is 3-chloro-N-methylbut-3-en-2-imine.

What is the SMILES notation for 3-chloro-N-methylbut-3-en-2-imine?

The canonical SMILES for 3-chloro-N-methylbut-3-en-2-imine is C=C(Cl)/C(C)=N/C.

What is the InChIKey of 3-chloro-N-methylbut-3-en-2-imine?

The InChIKey is CJYFOBCHUSYDLU-FNORWQNLSA-N. The full InChI is InChI=1S/C5H8ClN/c1-4(6)5(2)7-3/h1H2,2-3H3/b7-5+.

What are the key properties of 3-chloro-N-methylbut-3-en-2-imine?

3-chloro-N-methylbut-3-en-2-imine has a molecular weight of 117.58 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-methylbut-3-en-2-imine is sourced from PubChem (CID 123650556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123650556 — identifiers, structure, computed properties (public domain)

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