1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one

C11H15NO — CID 130667339

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)N1C2CCC1CC2
InChIInChI=1S/C11H15NO/c1-2-3-4-11(13)12-9-5-6-10(12)8-7-9/h1,9-10H,3-8H2
InChIKeyOXFALUKOJHCCHG-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.55
Rot. Bonds2

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one

1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one (PubChem CID 130667339) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one
PubChem CID130667339
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)N1C2CCC1CC2
InChIInChI=1S/C11H15NO/c1-2-3-4-11(13)12-9-5-6-10(12)8-7-9/h1,9-10H,3-8H2
InChIKeyOXFALUKOJHCCHG-UHFFFAOYSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2R)-1-methylpyrrolidin-2-yl]but-2-ynyl]pyrrolidin-2-one
CID 71458134
1-[4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynyl]pyrrolidin-2-one
CID 71456286
1-(7-Azabicyclo[2.2.1]heptan-7-yl)ethanone
CID 23525651
1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one
CID 59683663
1-(7-Azabicyclo[2.2.1]heptan-7-yl)butan-1-one
CID 59945533
1-(7-Azabicyclo[2.2.1]heptan-7-yl)propan-1-one
CID 59945552
1-(2,5-Dimethylpyrrolidin-1-yl)pent-4-yn-1-one
CID 131019045

Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one (CID 130667339) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one is C#CCCC(=O)N1C2CCC1CC2.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one?
The InChIKey is OXFALUKOJHCCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-3-4-11(13)12-9-5-6-10(12)8-7-9/h1,9-10H,3-8H2.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one?
1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one has a molecular weight of 177.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one is sourced from PubChem (CID 130667339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).