3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione

C10H18N2O2 — CID 64882259

IUPAC3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione
SMILESCN1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C10H18N2O2/c1-10(2,3)8-9(14)12(4)6-5-7(13)11-8/h8H,5-6H2,1-4H3,(H,11,13)
InChIKeyNJQBODYAONFDRC-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.38
Rot. Bonds

About 3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione

3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione (PubChem CID 64882259) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione
PubChem CID64882259
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione
SMILESCN1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C10H18N2O2/c1-10(2,3)8-9(14)12(4)6-5-7(13)11-8/h8H,5-6H2,1-4H3,(H,11,13)
InChIKeyNJQBODYAONFDRC-UHFFFAOYSA-N
XLogP0.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione (CID 64882259) is 3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione is CN1CCC(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione?
The InChIKey is NJQBODYAONFDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)8-9(14)12(4)6-5-7(13)11-8/h8H,5-6H2,1-4H3,(H,11,13).
What are the key properties of 3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione?
3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione has a molecular weight of 198.27 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).