1-pent-1-yn-3-ylazepane-2,7-dione

C11H15NO2 — CID 106226536

IUPAC1-pent-1-yn-3-ylazepane-2,7-dione
SMILESC#CC(CC)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H15NO2/c1-3-9(4-2)12-10(13)7-5-6-8-11(12)14/h1,9H,4-8H2,2H3
InChIKeyCCLPDIDIEGXOKT-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.33
Rot. Bonds2

About 1-pent-1-yn-3-ylazepane-2,7-dione

1-pent-1-yn-3-ylazepane-2,7-dione (PubChem CID 106226536) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-pent-1-yn-3-ylazepane-2,7-dione.

Molecular Properties

Compound Name1-pent-1-yn-3-ylazepane-2,7-dione
PubChem CID106226536
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-pent-1-yn-3-ylazepane-2,7-dione
SMILESC#CC(CC)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H15NO2/c1-3-9(4-2)12-10(13)7-5-6-8-11(12)14/h1,9H,4-8H2,2H3
InChIKeyCCLPDIDIEGXOKT-UHFFFAOYSA-N
XLogP1.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pent-1-yn-3-ylazepane-2,7-dione?
The IUPAC name of 1-pent-1-yn-3-ylazepane-2,7-dione (CID 106226536) is 1-pent-1-yn-3-ylazepane-2,7-dione.
What is the SMILES notation for 1-pent-1-yn-3-ylazepane-2,7-dione?
The canonical SMILES for 1-pent-1-yn-3-ylazepane-2,7-dione is C#CC(CC)N1C(=O)CCCCC1=O.
What is the InChIKey of 1-pent-1-yn-3-ylazepane-2,7-dione?
The InChIKey is CCLPDIDIEGXOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-9(4-2)12-10(13)7-5-6-8-11(12)14/h1,9H,4-8H2,2H3.
What are the key properties of 1-pent-1-yn-3-ylazepane-2,7-dione?
1-pent-1-yn-3-ylazepane-2,7-dione has a molecular weight of 193.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-1-yn-3-ylazepane-2,7-dione is sourced from PubChem (CID 106226536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).