2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate

C13H15N3O2 — CID 135037101

IUPAC2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate
SMILESCN1C(=O)[N+]2(N=C1[O-])C(c1ccccc1)C2(C)C
InChIInChI=1S/C13H15N3O2/c1-13(2)10(9-7-5-4-6-8-9)16(13)12(18)15(3)11(17)14-16/h4-8,10H,1-3H3
InChIKeyHMRTZVSGAFCYBK-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.03
Rot. Bonds1

About 2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate

2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate (PubChem CID 135037101) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate.

Molecular Properties

Compound Name2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate
PubChem CID135037101
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate
SMILESCN1C(=O)[N+]2(N=C1[O-])C(c1ccccc1)C2(C)C
InChIInChI=1S/C13H15N3O2/c1-13(2)10(9-7-5-4-6-8-9)16(13)12(18)15(3)11(17)14-16/h4-8,10H,1-3H3
InChIKeyHMRTZVSGAFCYBK-UHFFFAOYSA-N
XLogP1.03
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2-Fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 97245767
4-Methyl-2-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-one
CID 84593170
2-[(2,6-Difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 103990860
2-[(2,5-Difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774392
2-[(3-Fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774395
2-[(3,4-Difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774417
2-[(2,4-Difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774463
2-[(4-Fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774465
2-[(2,3-Difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774474
2-[(2-Fluoro-5-methylphenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 132299891
4-[(2,4-Difluorophenyl)methyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 137982440
4-Benzyl-1,1-dimethyl-5-oxo-1,2,4-triazol-1-ium-3-olate
CID 24197320

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate?
The IUPAC name of 2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate (CID 135037101) is 2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate.
What is the SMILES notation for 2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate?
The canonical SMILES for 2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate is CN1C(=O)[N+]2(N=C1[O-])C(c1ccccc1)C2(C)C.
What is the InChIKey of 2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate?
The InChIKey is HMRTZVSGAFCYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-13(2)10(9-7-5-4-6-8-9)16(13)12(18)15(3)11(17)14-16/h4-8,10H,1-3H3.
What are the key properties of 2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate?
2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate has a molecular weight of 245.28 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-7-oxo-1-phenyl-4,6-diaza-3-azoniaspiro[2.4]hept-4-en-5-olate is sourced from PubChem (CID 135037101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).