1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione

C13H20N2O2 — CID 107851441

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione
SMILESO=C1CCN(CCC2=CCCCC2)C(=O)CN1
InChIInChI=1S/C13H20N2O2/c16-12-7-9-15(13(17)10-14-12)8-6-11-4-2-1-3-5-11/h4H,1-3,5-10H2,(H,14,16)
InChIKeyFUWWBWDSVSYINU-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.23
Rot. Bonds3

About 1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione

1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 107851441) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione
PubChem CID107851441
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione
SMILESO=C1CCN(CCC2=CCCCC2)C(=O)CN1
InChIInChI=1S/C13H20N2O2/c16-12-7-9-15(13(17)10-14-12)8-6-11-4-2-1-3-5-11/h4H,1-3,5-10H2,(H,14,16)
InChIKeyFUWWBWDSVSYINU-UHFFFAOYSA-N
XLogP1.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione (CID 107851441) is 1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione is O=C1CCN(CCC2=CCCCC2)C(=O)CN1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is FUWWBWDSVSYINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c16-12-7-9-15(13(17)10-14-12)8-6-11-4-2-1-3-5-11/h4H,1-3,5-10H2,(H,14,16).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione?
1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 236.31 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107851441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).