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

C15H22ClNO3 — CID 89207122

IUPAC6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione
SMILESCC1(CC2C=CCCC2)OC(=O)CNC(=O)C1CCCl
InChIInChI=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)
InChIKeyLRMRXQYNGWHYRB-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.41
Rot. Bonds4

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 Name6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione
PubChem CID89207122
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name6-(2-chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione
SMILESCC1(CC2C=CCCC2)OC(=O)CNC(=O)C1CCCl
InChIInChI=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)
InChIKeyLRMRXQYNGWHYRB-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).