2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione

C18H19NO2 — CID 60977285

IUPAC2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione
SMILESC#Cc1cccc(N2C(=O)CC3(CCCCCC3)C2=O)c1
InChIInChI=1S/C18H19NO2/c1-2-14-8-7-9-15(12-14)19-16(20)13-18(17(19)21)10-5-3-4-6-11-18/h1,7-9,12H,3-6,10-11,13H2
InChIKeyNQVMSTHACJYVBQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.27
Rot. Bonds1

About 2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione

2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione (PubChem CID 60977285) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione.

Molecular Properties

Compound Name2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione
PubChem CID60977285
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione
SMILESC#Cc1cccc(N2C(=O)CC3(CCCCCC3)C2=O)c1
InChIInChI=1S/C18H19NO2/c1-2-14-8-7-9-15(12-14)19-16(20)13-18(17(19)21)10-5-3-4-6-11-18/h1,7-9,12H,3-6,10-11,13H2
InChIKeyNQVMSTHACJYVBQ-UHFFFAOYSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.27
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 2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione?
The IUPAC name of 2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione (CID 60977285) is 2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione.
What is the SMILES notation for 2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione?
The canonical SMILES for 2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione is C#Cc1cccc(N2C(=O)CC3(CCCCCC3)C2=O)c1.
What is the InChIKey of 2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione?
The InChIKey is NQVMSTHACJYVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-14-8-7-9-15(12-14)19-16(20)13-18(17(19)21)10-5-3-4-6-11-18/h1,7-9,12H,3-6,10-11,13H2.
What are the key properties of 2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione?
2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione has a molecular weight of 281.36 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione is sourced from PubChem (CID 60977285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).