N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine

C₇H₁₀ClN — CID 123415998

About N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine

N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine (PubChem CID 123415998) has the molecular formula C₇H₁₀ClN and a molecular weight of 143.62 g/mol. Its IUPAC name is N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine.

Molecular Properties

• Compound Name: N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine
• PubChem CID: 123415998
• Molecular Formula: C₇H₁₀ClN
• Molecular Weight: 143.62 g/mol
• Exact Mass: 143.05
• IUPAC Name: N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine
• SMILES: C=C/C=N/C(C)=C(C)Cl
• InChI: InChI=1S/C7H10ClN/c1-4-5-9-7(3)6(2)8/h4-5H,1H2,2-3H3/b7-6?,9-5+
• InChIKey: IMPBBQMEGMESPO-HQKNVXHPSA-N
• XLogP: 2.73
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	143.62
LogP ≤ 5	2.73
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 N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine?

The IUPAC name of N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine (CID 123415998) is N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine.

What is the SMILES notation for N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine?

The canonical SMILES for N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine is C=C/C=N/C(C)=C(C)Cl.

What is the InChIKey of N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine?

The InChIKey is IMPBBQMEGMESPO-HQKNVXHPSA-N. The full InChI is InChI=1S/C7H10ClN/c1-4-5-9-7(3)6(2)8/h4-5H,1H2,2-3H3/b7-6?,9-5+.

What are the key properties of N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine?

N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine has a molecular weight of 143.62 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine is sourced from PubChem (CID 123415998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123415998 — identifiers, structure, computed properties (public domain)

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