1,3,3-trimethylazepane-2,7-dione

C9H15NO2 — CID 71345372

IUPAC1,3,3-trimethylazepane-2,7-dione
SMILESCN1C(=O)CCCC(C)(C)C1=O
InChIInChI=1S/C9H15NO2/c1-9(2)6-4-5-7(11)10(3)8(9)12/h4-6H2,1-3H3
InChIKeyPGNSAEJJZGBXMH-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.18
Rot. Bonds

About 1,3,3-trimethylazepane-2,7-dione

1,3,3-trimethylazepane-2,7-dione (PubChem CID 71345372) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1,3,3-trimethylazepane-2,7-dione.

Molecular Properties

Compound Name1,3,3-trimethylazepane-2,7-dione
PubChem CID71345372
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1,3,3-trimethylazepane-2,7-dione
SMILESCN1C(=O)CCCC(C)(C)C1=O
InChIInChI=1S/C9H15NO2/c1-9(2)6-4-5-7(11)10(3)8(9)12/h4-6H2,1-3H3
InChIKeyPGNSAEJJZGBXMH-UHFFFAOYSA-N
XLogP1.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethylazepane-2,7-dione?
The IUPAC name of 1,3,3-trimethylazepane-2,7-dione (CID 71345372) is 1,3,3-trimethylazepane-2,7-dione.
What is the SMILES notation for 1,3,3-trimethylazepane-2,7-dione?
The canonical SMILES for 1,3,3-trimethylazepane-2,7-dione is CN1C(=O)CCCC(C)(C)C1=O.
What is the InChIKey of 1,3,3-trimethylazepane-2,7-dione?
The InChIKey is PGNSAEJJZGBXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(2)6-4-5-7(11)10(3)8(9)12/h4-6H2,1-3H3.
What are the key properties of 1,3,3-trimethylazepane-2,7-dione?
1,3,3-trimethylazepane-2,7-dione has a molecular weight of 169.22 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethylazepane-2,7-dione is sourced from PubChem (CID 71345372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).