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

C17H22N2O3 — CID 2872147

IUPAC1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one
SMILESCc1ccc(C2=[N+]([O-])C3(CCCCC3=O)N(O)C2(C)C)cc1
InChIInChI=1S/C17H22N2O3/c1-12-7-9-13(10-8-12)15-16(2,3)19(22)17(18(15)21)11-5-4-6-14(17)20/h7-10,22H,4-6,11H2,1-3H3
InChIKeyVZOBEMZKLQZTSU-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.62
Rot. Bonds1

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

1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one (PubChem CID 2872147) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one.

Molecular Properties

Compound Name1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one
PubChem CID2872147
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one
SMILESCc1ccc(C2=[N+]([O-])C3(CCCCC3=O)N(O)C2(C)C)cc1
InChIInChI=1S/C17H22N2O3/c1-12-7-9-13(10-8-12)15-16(2,3)19(22)17(18(15)21)11-5-4-6-14(17)20/h7-10,22H,4-6,11H2,1-3H3
InChIKeyVZOBEMZKLQZTSU-UHFFFAOYSA-N
XLogP2.62
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.62
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-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
The IUPAC name of 1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one (CID 2872147) is 1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one.
What is the SMILES notation for 1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
The canonical SMILES for 1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one is Cc1ccc(C2=[N+]([O-])C3(CCCCC3=O)N(O)C2(C)C)cc1.
What is the InChIKey of 1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
The InChIKey is VZOBEMZKLQZTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-7-9-13(10-8-12)15-16(2,3)19(22)17(18(15)21)11-5-4-6-14(17)20/h7-10,22H,4-6,11H2,1-3H3.
What are the key properties of 1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one has a molecular weight of 302.37 g/mol, XLogP of 2.62, 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-3-(4-methylphenyl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one is sourced from PubChem (CID 2872147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).