4-pentyl-1,5-diazocan-2-one

C11H22N2O — CID 13048246

IUPAC4-pentyl-1,5-diazocan-2-one
SMILESCCCCCC1CC(=O)NCCCN1
InChIInChI=1S/C11H22N2O/c1-2-3-4-6-10-9-11(14)13-8-5-7-12-10/h10,12H,2-9H2,1H3,(H,13,14)
InChIKeyGYQGQXYXOYUSIL-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.43
Rot. Bonds4

About 4-pentyl-1,5-diazocan-2-one

4-pentyl-1,5-diazocan-2-one (PubChem CID 13048246) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-pentyl-1,5-diazocan-2-one.

Molecular Properties

Compound Name4-pentyl-1,5-diazocan-2-one
PubChem CID13048246
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-pentyl-1,5-diazocan-2-one
SMILESCCCCCC1CC(=O)NCCCN1
InChIInChI=1S/C11H22N2O/c1-2-3-4-6-10-9-11(14)13-8-5-7-12-10/h10,12H,2-9H2,1H3,(H,13,14)
InChIKeyGYQGQXYXOYUSIL-UHFFFAOYSA-N
XLogP1.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1,5-diazocan-2-one?
The IUPAC name of 4-pentyl-1,5-diazocan-2-one (CID 13048246) is 4-pentyl-1,5-diazocan-2-one.
What is the SMILES notation for 4-pentyl-1,5-diazocan-2-one?
The canonical SMILES for 4-pentyl-1,5-diazocan-2-one is CCCCCC1CC(=O)NCCCN1.
What is the InChIKey of 4-pentyl-1,5-diazocan-2-one?
The InChIKey is GYQGQXYXOYUSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-2-3-4-6-10-9-11(14)13-8-5-7-12-10/h10,12H,2-9H2,1H3,(H,13,14).
What are the key properties of 4-pentyl-1,5-diazocan-2-one?
4-pentyl-1,5-diazocan-2-one has a molecular weight of 198.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1,5-diazocan-2-one is sourced from PubChem (CID 13048246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).