1,7,7-trimethyl-1,4-diazocan-5-one

C9H18N2O — CID 172596220

IUPAC1,7,7-trimethyl-1,4-diazocan-5-one
SMILESCN1CCNC(=O)CC(C)(C)C1
InChIInChI=1S/C9H18N2O/c1-9(2)6-8(12)10-4-5-11(3)7-9/h4-7H2,1-3H3,(H,10,12)
InChIKeyFSZRDCJZLQYMOJ-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.46
Rot. Bonds

About 1,7,7-trimethyl-1,4-diazocan-5-one

1,7,7-trimethyl-1,4-diazocan-5-one (PubChem CID 172596220) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1,7,7-trimethyl-1,4-diazocan-5-one.

Molecular Properties

Compound Name1,7,7-trimethyl-1,4-diazocan-5-one
PubChem CID172596220
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1,7,7-trimethyl-1,4-diazocan-5-one
SMILESCN1CCNC(=O)CC(C)(C)C1
InChIInChI=1S/C9H18N2O/c1-9(2)6-8(12)10-4-5-11(3)7-9/h4-7H2,1-3H3,(H,10,12)
InChIKeyFSZRDCJZLQYMOJ-UHFFFAOYSA-N
XLogP0.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-1,4-diazocan-5-one?
The IUPAC name of 1,7,7-trimethyl-1,4-diazocan-5-one (CID 172596220) is 1,7,7-trimethyl-1,4-diazocan-5-one.
What is the SMILES notation for 1,7,7-trimethyl-1,4-diazocan-5-one?
The canonical SMILES for 1,7,7-trimethyl-1,4-diazocan-5-one is CN1CCNC(=O)CC(C)(C)C1.
What is the InChIKey of 1,7,7-trimethyl-1,4-diazocan-5-one?
The InChIKey is FSZRDCJZLQYMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-9(2)6-8(12)10-4-5-11(3)7-9/h4-7H2,1-3H3,(H,10,12).
What are the key properties of 1,7,7-trimethyl-1,4-diazocan-5-one?
1,7,7-trimethyl-1,4-diazocan-5-one has a molecular weight of 170.26 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-1,4-diazocan-5-one is sourced from PubChem (CID 172596220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).