(1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate

C15H18N2O — CID 177476635

IUPAC(1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)C2(CCCCC2)C1
InChIInChI=1S/C15H18N2O/c18-14-11-15(9-5-2-6-10-15)17(16-14)12-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2/b17-12-
InChIKeyYNVJVBKIUAGHCJ-ATVHPVEESA-N
MW242.32 g/mol
LogP1.90
Rot. Bonds1

About (1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate

(1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate (PubChem CID 177476635) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is (1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate.

Molecular Properties

Compound Name(1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate
PubChem CID177476635
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name(1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)C2(CCCCC2)C1
InChIInChI=1S/C15H18N2O/c18-14-11-15(9-5-2-6-10-15)17(16-14)12-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2/b17-12-
InChIKeyYNVJVBKIUAGHCJ-ATVHPVEESA-N
XLogP1.90
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-Benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 5919027
AC1Nybhi
CID 5875398
(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 135083789
(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 11206463
(Z)-2-benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 11401051
(2Z)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199809
(2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925258
(2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925281
(2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925394
(2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925657
(2Z)-2-[(2Z,4E,6E,8E,10E)-11-phenylundeca-2,4,6,8,10-pentaenylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925659
(2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate
CID 135072862

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate?
The IUPAC name of (1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate (CID 177476635) is (1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate.
What is the SMILES notation for (1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate?
The canonical SMILES for (1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate is [O-]C1=N/[N+](=C\c2ccccc2)C2(CCCCC2)C1.
What is the InChIKey of (1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate?
The InChIKey is YNVJVBKIUAGHCJ-ATVHPVEESA-N. The full InChI is InChI=1S/C15H18N2O/c18-14-11-15(9-5-2-6-10-15)17(16-14)12-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2/b17-12-.
What are the key properties of (1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate?
(1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate has a molecular weight of 242.32 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate is sourced from PubChem (CID 177476635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).