6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione

C₁₅H₂₂ClNO₃ — CID 89207122

About 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione

6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione (PubChem CID 89207122) has the molecular formula C₁₅H₂₂ClNO₃ and a molecular weight of 299.80 g/mol. Its IUPAC name is 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione.

Molecular Properties

• Compound Name: 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione
• PubChem CID: 89207122
• Molecular Formula: C₁₅H₂₂ClNO₃
• Molecular Weight: 299.80 g/mol
• Exact Mass: 299.13
• IUPAC Name: 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione
• SMILES: CC1(CC2C=CCCC2)OC(=O)CNC(=O)C1CCCl
• InChI: InChI=1S/C15H22ClNO3/c1-15(9-11-5-3-2-4-6-11)12(7-8-16)14(19)17-10-13(18)20-15/h3,5,11-12H,2,4,6-10H2,1H3,(H,17,19)
• InChIKey: LRMRXQYNGWHYRB-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.80
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione?

The IUPAC name of 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione (CID 89207122) is 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione.

What is the SMILES notation for 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione?

The canonical SMILES for 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione is CC1(CC2C=CCCC2)OC(=O)CNC(=O)C1CCCl.

What is the InChIKey of 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione?

The InChIKey is LRMRXQYNGWHYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-15(9-11-5-3-2-4-6-11)12(7-8-16)14(19)17-10-13(18)20-15/h3,5,11-12H,2,4,6-10H2,1H3,(H,17,19).

What are the key properties of 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione?

6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione has a molecular weight of 299.80 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione is sourced from PubChem (CID 89207122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89207122 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.