1-(2-hydroxycyclohexyl)azepane-2,7-dione

C12H19NO3 — CID 60884902

IUPAC1-(2-hydroxycyclohexyl)azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1C1CCCCC1O
InChIInChI=1S/C12H19NO3/c14-10-6-2-1-5-9(10)13-11(15)7-3-4-8-12(13)16/h9-10,14H,1-8H2
InChIKeyXPUYOCHVTKEDKO-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.22
Rot. Bonds1

About 1-(2-hydroxycyclohexyl)azepane-2,7-dione

1-(2-hydroxycyclohexyl)azepane-2,7-dione (PubChem CID 60884902) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-(2-hydroxycyclohexyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(2-hydroxycyclohexyl)azepane-2,7-dione
PubChem CID60884902
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-(2-hydroxycyclohexyl)azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1C1CCCCC1O
InChIInChI=1S/C12H19NO3/c14-10-6-2-1-5-9(10)13-11(15)7-3-4-8-12(13)16/h9-10,14H,1-8H2
InChIKeyXPUYOCHVTKEDKO-UHFFFAOYSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxycyclohexyl)azepane-2,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxycyclohexyl)azepane-2,7-dione?
The IUPAC name of 1-(2-hydroxycyclohexyl)azepane-2,7-dione (CID 60884902) is 1-(2-hydroxycyclohexyl)azepane-2,7-dione.
What is the SMILES notation for 1-(2-hydroxycyclohexyl)azepane-2,7-dione?
The canonical SMILES for 1-(2-hydroxycyclohexyl)azepane-2,7-dione is O=C1CCCCC(=O)N1C1CCCCC1O.
What is the InChIKey of 1-(2-hydroxycyclohexyl)azepane-2,7-dione?
The InChIKey is XPUYOCHVTKEDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c14-10-6-2-1-5-9(10)13-11(15)7-3-4-8-12(13)16/h9-10,14H,1-8H2.
What are the key properties of 1-(2-hydroxycyclohexyl)azepane-2,7-dione?
1-(2-hydroxycyclohexyl)azepane-2,7-dione has a molecular weight of 225.29 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxycyclohexyl)azepane-2,7-dione is sourced from PubChem (CID 60884902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).