2,2,7,7-tetramethyl-1,4-diazepan-5-one

C9H18N2O — CID 546910

IUPAC2,2,7,7-tetramethyl-1,4-diazepan-5-one
SMILESCC1(C)CNC(=O)CC(C)(C)N1
InChIInChI=1S/C9H18N2O/c1-8(2)5-7(12)10-6-9(3,4)11-8/h11H,5-6H2,1-4H3,(H,10,12)
InChIKeyPKVUCJZQNJSHIH-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.65
Rot. Bonds

About 2,2,7,7-tetramethyl-1,4-diazepan-5-one

2,2,7,7-tetramethyl-1,4-diazepan-5-one (PubChem CID 546910) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 2,2,7,7-tetramethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name2,2,7,7-tetramethyl-1,4-diazepan-5-one
PubChem CID546910
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name2,2,7,7-tetramethyl-1,4-diazepan-5-one
SMILESCC1(C)CNC(=O)CC(C)(C)N1
InChIInChI=1S/C9H18N2O/c1-8(2)5-7(12)10-6-9(3,4)11-8/h11H,5-6H2,1-4H3,(H,10,12)
InChIKeyPKVUCJZQNJSHIH-UHFFFAOYSA-N
XLogP0.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetramethyl-1,4-diazepan-5-one?
The IUPAC name of 2,2,7,7-tetramethyl-1,4-diazepan-5-one (CID 546910) is 2,2,7,7-tetramethyl-1,4-diazepan-5-one.
What is the SMILES notation for 2,2,7,7-tetramethyl-1,4-diazepan-5-one?
The canonical SMILES for 2,2,7,7-tetramethyl-1,4-diazepan-5-one is CC1(C)CNC(=O)CC(C)(C)N1.
What is the InChIKey of 2,2,7,7-tetramethyl-1,4-diazepan-5-one?
The InChIKey is PKVUCJZQNJSHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-8(2)5-7(12)10-6-9(3,4)11-8/h11H,5-6H2,1-4H3,(H,10,12).
What are the key properties of 2,2,7,7-tetramethyl-1,4-diazepan-5-one?
2,2,7,7-tetramethyl-1,4-diazepan-5-one has a molecular weight of 170.26 g/mol, XLogP of 0.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetramethyl-1,4-diazepan-5-one is sourced from PubChem (CID 546910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).