6,6-dimethylazepan-4-one;hydrochloride

C8H16ClNO — CID 134690960

IUPAC6,6-dimethylazepan-4-one;hydrochloride
SMILESCC1(C)CNCCC(=O)C1.Cl
InChIInChI=1S/C8H15NO.ClH/c1-8(2)5-7(10)3-4-9-6-8;/h9H,3-6H2,1-2H3;1H
InChIKeyXZGROKHEXJNTHN-UHFFFAOYSA-N
MW177.67 g/mol
LogP1.39
Rot. Bonds

About 6,6-dimethylazepan-4-one;hydrochloride

6,6-dimethylazepan-4-one;hydrochloride (PubChem CID 134690960) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is 6,6-dimethylazepan-4-one;hydrochloride.

Molecular Properties

Compound Name6,6-dimethylazepan-4-one;hydrochloride
PubChem CID134690960
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Name6,6-dimethylazepan-4-one;hydrochloride
SMILESCC1(C)CNCCC(=O)C1.Cl
InChIInChI=1S/C8H15NO.ClH/c1-8(2)5-7(10)3-4-9-6-8;/h9H,3-6H2,1-2H3;1H
InChIKeyXZGROKHEXJNTHN-UHFFFAOYSA-N
XLogP1.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6,6-dimethylazepan-4-one;hydrochloride 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 6,6-dimethylazepan-4-one;hydrochloride?
The IUPAC name of 6,6-dimethylazepan-4-one;hydrochloride (CID 134690960) is 6,6-dimethylazepan-4-one;hydrochloride.
What is the SMILES notation for 6,6-dimethylazepan-4-one;hydrochloride?
The canonical SMILES for 6,6-dimethylazepan-4-one;hydrochloride is CC1(C)CNCCC(=O)C1.Cl.
What is the InChIKey of 6,6-dimethylazepan-4-one;hydrochloride?
The InChIKey is XZGROKHEXJNTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.ClH/c1-8(2)5-7(10)3-4-9-6-8;/h9H,3-6H2,1-2H3;1H.
What are the key properties of 6,6-dimethylazepan-4-one;hydrochloride?
6,6-dimethylazepan-4-one;hydrochloride has a molecular weight of 177.67 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylazepan-4-one;hydrochloride is sourced from PubChem (CID 134690960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).