6-tert-butyl-1,3-diazepane-2,4-dione

C9H16N2O2 — CID 91129947

IUPAC6-tert-butyl-1,3-diazepane-2,4-dione
SMILESCC(C)(C)C1CNC(=O)NC(=O)C1
InChIInChI=1S/C9H16N2O2/c1-9(2,3)6-4-7(12)11-8(13)10-5-6/h6H,4-5H2,1-3H3,(H2,10,11,12,13)
InChIKeyOYYKFPTYNJKPFK-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.88
Rot. Bonds

About 6-tert-butyl-1,3-diazepane-2,4-dione

6-tert-butyl-1,3-diazepane-2,4-dione (PubChem CID 91129947) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 6-tert-butyl-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name6-tert-butyl-1,3-diazepane-2,4-dione
PubChem CID91129947
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name6-tert-butyl-1,3-diazepane-2,4-dione
SMILESCC(C)(C)C1CNC(=O)NC(=O)C1
InChIInChI=1S/C9H16N2O2/c1-9(2,3)6-4-7(12)11-8(13)10-5-6/h6H,4-5H2,1-3H3,(H2,10,11,12,13)
InChIKeyOYYKFPTYNJKPFK-UHFFFAOYSA-N
XLogP0.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,3-diazepane-2,4-dione?
The IUPAC name of 6-tert-butyl-1,3-diazepane-2,4-dione (CID 91129947) is 6-tert-butyl-1,3-diazepane-2,4-dione.
What is the SMILES notation for 6-tert-butyl-1,3-diazepane-2,4-dione?
The canonical SMILES for 6-tert-butyl-1,3-diazepane-2,4-dione is CC(C)(C)C1CNC(=O)NC(=O)C1.
What is the InChIKey of 6-tert-butyl-1,3-diazepane-2,4-dione?
The InChIKey is OYYKFPTYNJKPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-9(2,3)6-4-7(12)11-8(13)10-5-6/h6H,4-5H2,1-3H3,(H2,10,11,12,13).
What are the key properties of 6-tert-butyl-1,3-diazepane-2,4-dione?
6-tert-butyl-1,3-diazepane-2,4-dione has a molecular weight of 184.24 g/mol, XLogP of 0.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1,3-diazepane-2,4-dione is sourced from PubChem (CID 91129947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).