3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione

C11H13NO2 — CID 103552413

IUPAC3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESC#CCCN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C11H13NO2/c1-2-3-6-12-10(13)8-4-5-9(7-8)11(12)14/h1,8-9H,3-7H2
InChIKeyAJZKNUILORBFDE-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.79
Rot. Bonds2

About 3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione

3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103552413) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103552413
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESC#CCCN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C11H13NO2/c1-2-3-6-12-10(13)8-4-5-9(7-8)11(12)14/h1,8-9H,3-7H2
InChIKeyAJZKNUILORBFDE-UHFFFAOYSA-N
XLogP0.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.79
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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Related Compounds

3-(3-aminopropyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549474
3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551378
1-but-3-ynylpyrrolidine-2,5-dione
CID 11298061
3-hex-5-ynyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 106209099
3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549466
1-but-3-ynylpyrrole-2,5-dione
CID 58805075
1-but-3-ynyl-3-methylpiperazine-2,6-dione
CID 66076454
5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513768
3-(2,3-dihydroxypropyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552325
3-(2-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549504
1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 64972576
1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione
CID 154628690

Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103552413) is 3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione is C#CCCN1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is AJZKNUILORBFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-3-6-12-10(13)8-4-5-9(7-8)11(12)14/h1,8-9H,3-7H2.
What are the key properties of 3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione?
3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 191.23 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103552413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).