Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate

C₁₅H₁₉NO₂ — CID 155119730

About Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate

Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate (PubChem CID 155119730) has the molecular formula C₁₅H₁₉NO₂ and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate.

Molecular Properties

• Compound Name: Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate
• PubChem CID: 155119730
• Molecular Formula: C₁₅H₁₉NO₂
• Molecular Weight: 245.32 g/mol
• Exact Mass: 245.14
• IUPAC Name: methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate
• SMILES: [H]/N=C/CCC(=C)C1C=CC(C(=O)OC)=CCC1=C
• InChI: InChI=1S/C15H19NO2/c1-11(5-4-10-16)14-9-8-13(15(17)18-3)7-6-12(14)2/h7-10,14,16H,1-2,4-6H2,3H3/b16-10+
• InChIKey: VUDHQWIZUHVIIU-MHWRWJLKSA-N
• XLogP: 3.20
• TPSA: 50.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	245.32
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate?

The IUPAC name of Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate (CID 155119730) is methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate.

What is the SMILES notation for Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate?

The canonical SMILES for Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate is [H]/N=C/CCC(=C)C1C=CC(C(=O)OC)=CCC1=C.

What is the InChIKey of Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate?

The InChIKey is VUDHQWIZUHVIIU-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(5-4-10-16)14-9-8-13(15(17)18-3)7-6-12(14)2/h7-10,14,16H,1-2,4-6H2,3H3/b16-10+.

What are the key properties of Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate?

Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate is sourced from PubChem (CID 155119730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155119730 — identifiers, structure, computed properties (public domain)

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