5-amino-7,7-dimethyloxepane-2,6-dione

C8H13NO3 — CID 118241040

IUPAC5-amino-7,7-dimethyloxepane-2,6-dione
SMILESCC1(C)OC(=O)CCC(N)C1=O
InChIInChI=1S/C8H13NO3/c1-8(2)7(11)5(9)3-4-6(10)12-8/h5H,3-4,9H2,1-2H3
InChIKeyKZEARUKQXTXFMK-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.00
Rot. Bonds

About 5-amino-7,7-dimethyloxepane-2,6-dione

5-amino-7,7-dimethyloxepane-2,6-dione (PubChem CID 118241040) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-amino-7,7-dimethyloxepane-2,6-dione.

Molecular Properties

Compound Name5-amino-7,7-dimethyloxepane-2,6-dione
PubChem CID118241040
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name5-amino-7,7-dimethyloxepane-2,6-dione
SMILESCC1(C)OC(=O)CCC(N)C1=O
InChIInChI=1S/C8H13NO3/c1-8(2)7(11)5(9)3-4-6(10)12-8/h5H,3-4,9H2,1-2H3
InChIKeyKZEARUKQXTXFMK-UHFFFAOYSA-N
XLogP-0.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-amino-7,7-dimethyloxepane-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 5-amino-7,7-dimethyloxepane-2,6-dione?
The IUPAC name of 5-amino-7,7-dimethyloxepane-2,6-dione (CID 118241040) is 5-amino-7,7-dimethyloxepane-2,6-dione.
What is the SMILES notation for 5-amino-7,7-dimethyloxepane-2,6-dione?
The canonical SMILES for 5-amino-7,7-dimethyloxepane-2,6-dione is CC1(C)OC(=O)CCC(N)C1=O.
What is the InChIKey of 5-amino-7,7-dimethyloxepane-2,6-dione?
The InChIKey is KZEARUKQXTXFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)7(11)5(9)3-4-6(10)12-8/h5H,3-4,9H2,1-2H3.
What are the key properties of 5-amino-7,7-dimethyloxepane-2,6-dione?
5-amino-7,7-dimethyloxepane-2,6-dione has a molecular weight of 171.20 g/mol, XLogP of -0.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7,7-dimethyloxepane-2,6-dione is sourced from PubChem (CID 118241040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).