2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide

C14H16N2O2 — CID 2269031

IUPAC2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide
SMILESCC1=C(c2ccccc2)[N+](=O)C2(CCCC2)N1[O-]
InChIInChI=1S/C14H16N2O2/c1-11-13(12-7-3-2-4-8-12)16(18)14(15(11)17)9-5-6-10-14/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyMAHQFZCTVDFVNK-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.24
Rot. Bonds1

About 2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide

2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide (PubChem CID 2269031) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide.

Molecular Properties

Compound Name2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide
PubChem CID2269031
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide
SMILESCC1=C(c2ccccc2)[N+](=O)C2(CCCC2)N1[O-]
InChIInChI=1S/C14H16N2O2/c1-11-13(12-7-3-2-4-8-12)16(18)14(15(11)17)9-5-6-10-14/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyMAHQFZCTVDFVNK-UHFFFAOYSA-N
XLogP3.24
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide?
The IUPAC name of 2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide (CID 2269031) is 2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide.
What is the SMILES notation for 2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide?
The canonical SMILES for 2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide is CC1=C(c2ccccc2)[N+](=O)C2(CCCC2)N1[O-].
What is the InChIKey of 2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide?
The InChIKey is MAHQFZCTVDFVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11-13(12-7-3-2-4-8-12)16(18)14(15(11)17)9-5-6-10-14/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide?
2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide has a molecular weight of 244.29 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-2-ene 4-oxide is sourced from PubChem (CID 2269031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).