4-chloro-5,7,7-trimethylazepane-2,6-dione

C9H14ClNO2 — CID 123978891

IUPAC4-chloro-5,7,7-trimethylazepane-2,6-dione
SMILESCC1C(=O)C(C)(C)NC(=O)CC1Cl
InChIInChI=1S/C9H14ClNO2/c1-5-6(10)4-7(12)11-9(2,3)8(5)13/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyCZIRJXNGJINMJH-UHFFFAOYSA-N
MW203.67 g/mol
LogP1.10
Rot. Bonds

About 4-chloro-5,7,7-trimethylazepane-2,6-dione

4-chloro-5,7,7-trimethylazepane-2,6-dione (PubChem CID 123978891) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 4-chloro-5,7,7-trimethylazepane-2,6-dione.

Molecular Properties

Compound Name4-chloro-5,7,7-trimethylazepane-2,6-dione
PubChem CID123978891
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name4-chloro-5,7,7-trimethylazepane-2,6-dione
SMILESCC1C(=O)C(C)(C)NC(=O)CC1Cl
InChIInChI=1S/C9H14ClNO2/c1-5-6(10)4-7(12)11-9(2,3)8(5)13/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyCZIRJXNGJINMJH-UHFFFAOYSA-N
XLogP1.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-5,7,7-trimethylazepane-2,6-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 4-chloro-5,7,7-trimethylazepane-2,6-dione?
The IUPAC name of 4-chloro-5,7,7-trimethylazepane-2,6-dione (CID 123978891) is 4-chloro-5,7,7-trimethylazepane-2,6-dione.
What is the SMILES notation for 4-chloro-5,7,7-trimethylazepane-2,6-dione?
The canonical SMILES for 4-chloro-5,7,7-trimethylazepane-2,6-dione is CC1C(=O)C(C)(C)NC(=O)CC1Cl.
What is the InChIKey of 4-chloro-5,7,7-trimethylazepane-2,6-dione?
The InChIKey is CZIRJXNGJINMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-5-6(10)4-7(12)11-9(2,3)8(5)13/h5-6H,4H2,1-3H3,(H,11,12).
What are the key properties of 4-chloro-5,7,7-trimethylazepane-2,6-dione?
4-chloro-5,7,7-trimethylazepane-2,6-dione has a molecular weight of 203.67 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7,7-trimethylazepane-2,6-dione is sourced from PubChem (CID 123978891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).