3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione

C9H9NO2 — CID 114419200

IUPAC3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESC#CC(C)N1C(=O)C2CC2C1=O
InChIInChI=1S/C9H9NO2/c1-3-5(2)10-8(11)6-4-7(6)9(10)12/h1,5-7H,4H2,2H3
InChIKeyTYZCDBBGQSVXJK-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.01
Rot. Bonds1

About 3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 114419200) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID114419200
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESC#CC(C)N1C(=O)C2CC2C1=O
InChIInChI=1S/C9H9NO2/c1-3-5(2)10-8(11)6-4-7(6)9(10)12/h1,5-7H,4H2,2H3
InChIKeyTYZCDBBGQSVXJK-UHFFFAOYSA-N
XLogP0.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.01
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 3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 114419200) is 3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione is C#CC(C)N1C(=O)C2CC2C1=O.
What is the InChIKey of 3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is TYZCDBBGQSVXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-3-5(2)10-8(11)6-4-7(6)9(10)12/h1,5-7H,4H2,2H3.
What are the key properties of 3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 163.18 g/mol, XLogP of 0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-yn-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 114419200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).