1-propyl-1,4-diazocan-5-one

C9H18N2O — CID 117015407

IUPAC1-propyl-1,4-diazocan-5-one
SMILESCCCN1CCCC(=O)NCC1
InChIInChI=1S/C9H18N2O/c1-2-6-11-7-3-4-9(12)10-5-8-11/h2-8H2,1H3,(H,10,12)
InChIKeyRQXKVCWSXCDMTO-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.61
Rot. Bonds2

About 1-propyl-1,4-diazocan-5-one

1-propyl-1,4-diazocan-5-one (PubChem CID 117015407) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-propyl-1,4-diazocan-5-one.

Molecular Properties

Compound Name1-propyl-1,4-diazocan-5-one
PubChem CID117015407
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-propyl-1,4-diazocan-5-one
SMILESCCCN1CCCC(=O)NCC1
InChIInChI=1S/C9H18N2O/c1-2-6-11-7-3-4-9(12)10-5-8-11/h2-8H2,1H3,(H,10,12)
InChIKeyRQXKVCWSXCDMTO-UHFFFAOYSA-N
XLogP0.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-1,4-diazocan-5-one?
The IUPAC name of 1-propyl-1,4-diazocan-5-one (CID 117015407) is 1-propyl-1,4-diazocan-5-one.
What is the SMILES notation for 1-propyl-1,4-diazocan-5-one?
The canonical SMILES for 1-propyl-1,4-diazocan-5-one is CCCN1CCCC(=O)NCC1.
What is the InChIKey of 1-propyl-1,4-diazocan-5-one?
The InChIKey is RQXKVCWSXCDMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-2-6-11-7-3-4-9(12)10-5-8-11/h2-8H2,1H3,(H,10,12).
What are the key properties of 1-propyl-1,4-diazocan-5-one?
1-propyl-1,4-diazocan-5-one has a molecular weight of 170.26 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1,4-diazocan-5-one is sourced from PubChem (CID 117015407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).