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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Related Compounds

3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690305
1-but-3-yn-2-ylazetidin-3-one
CID 91622712
7-but-3-yn-2-yl-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 114421008
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanehydrazide
CID 64830040
2-pentan-3-yl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 165066524
4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione
CID 114421001
3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107861617
1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione
CID 114420528
4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 114202189
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanenitrile
CID 103979517
1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one
CID 114420364
1-but-3-yn-2-yl-3-methylimidazolidin-2-one
CID 19753281

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).