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

C12H16N2O — CID 13048236

IUPAC4-phenyl-1,5-diazocan-2-one
SMILESO=C1CC(c2ccccc2)NCCCN1
InChIInChI=1S/C12H16N2O/c15-12-9-11(13-7-4-8-14-12)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2,(H,14,15)
InChIKeyUDLGYTVXMFXWQP-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.23
Rot. Bonds1

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

4-phenyl-1,5-diazocan-2-one (PubChem CID 13048236) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-phenyl-1,5-diazocan-2-one.

Molecular Properties

Compound Name4-phenyl-1,5-diazocan-2-one
PubChem CID13048236
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-phenyl-1,5-diazocan-2-one
SMILESO=C1CC(c2ccccc2)NCCCN1
InChIInChI=1S/C12H16N2O/c15-12-9-11(13-7-4-8-14-12)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2,(H,14,15)
InChIKeyUDLGYTVXMFXWQP-UHFFFAOYSA-N
XLogP1.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1,5-diazocan-2-one?
The IUPAC name of 4-phenyl-1,5-diazocan-2-one (CID 13048236) is 4-phenyl-1,5-diazocan-2-one.
What is the SMILES notation for 4-phenyl-1,5-diazocan-2-one?
The canonical SMILES for 4-phenyl-1,5-diazocan-2-one is O=C1CC(c2ccccc2)NCCCN1.
What is the InChIKey of 4-phenyl-1,5-diazocan-2-one?
The InChIKey is UDLGYTVXMFXWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c15-12-9-11(13-7-4-8-14-12)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2,(H,14,15).
What are the key properties of 4-phenyl-1,5-diazocan-2-one?
4-phenyl-1,5-diazocan-2-one has a molecular weight of 204.27 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1,5-diazocan-2-one is sourced from PubChem (CID 13048236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).