N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine

C₁₃H₁₆N₂ — CID 138526055

About N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine

N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine (PubChem CID 138526055) has the molecular formula C₁₃H₁₆N₂ and a molecular weight of 200.28 g/mol. Its IUPAC name is N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine
• PubChem CID: 138526055
• Molecular Formula: C₁₃H₁₆N₂
• Molecular Weight: 200.28 g/mol
• Exact Mass: 200.13
• IUPAC Name: N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine
• SMILES: C=C/C=N/C(=C\CC)C1=NC=CCC=C1
• InChI: InChI=1S/C13H16N2/c1-3-8-12(14-10-4-2)13-9-6-5-7-11-15-13/h4,6-11H,2-3,5H2,1H3/b12-8-,14-10+
• InChIKey: QENULUUYYKMVJW-GZJNHUFVSA-N
• XLogP: 3.45
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	200.28
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine?

The IUPAC name of N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine (CID 138526055) is N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine.

What is the SMILES notation for N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine?

The canonical SMILES for N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine is C=C/C=N/C(=C\CC)C1=NC=CCC=C1.

What is the InChIKey of N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine?

The InChIKey is QENULUUYYKMVJW-GZJNHUFVSA-N. The full InChI is InChI=1S/C13H16N2/c1-3-8-12(14-10-4-2)13-9-6-5-7-11-15-13/h4,6-11H,2-3,5H2,1H3/b12-8-,14-10+.

What are the key properties of N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine?

N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine has a molecular weight of 200.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine is sourced from PubChem (CID 138526055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138526055 — identifiers, structure, computed properties (public domain)

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