1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one

C16H20N2O3 — CID 3151809

IUPAC1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C2(CCCCC2=O)N1O
InChIInChI=1S/C16H20N2O3/c1-15(2)14(12-8-4-3-5-9-12)17(20)16(18(15)21)11-7-6-10-13(16)19/h3-5,8-9,21H,6-7,10-11H2,1-2H3
InChIKeyYLQSHXHWFBZPBD-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.31
Rot. Bonds1

About 1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one

1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one (PubChem CID 3151809) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one.

Molecular Properties

Compound Name1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one
PubChem CID3151809
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C2(CCCCC2=O)N1O
InChIInChI=1S/C16H20N2O3/c1-15(2)14(12-8-4-3-5-9-12)17(20)16(18(15)21)11-7-6-10-13(16)19/h3-5,8-9,21H,6-7,10-11H2,1-2H3
InChIKeyYLQSHXHWFBZPBD-UHFFFAOYSA-N
XLogP2.31
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
The IUPAC name of 1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one (CID 3151809) is 1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one.
What is the SMILES notation for 1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
The canonical SMILES for 1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one is CC1(C)C(c2ccccc2)=[N+]([O-])C2(CCCCC2=O)N1O.
What is the InChIKey of 1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
The InChIKey is YLQSHXHWFBZPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-15(2)14(12-8-4-3-5-9-12)17(20)16(18(15)21)11-7-6-10-13(16)19/h3-5,8-9,21H,6-7,10-11H2,1-2H3.
What are the key properties of 1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one has a molecular weight of 288.35 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,2-dimethyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one is sourced from PubChem (CID 3151809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).