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

C14H18N2O2 — CID 2887657

IUPAC1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene
SMILESCC1C(c2ccccc2)=[N+]([O-])C2(CCCC2)N1O
InChIInChI=1S/C14H18N2O2/c1-11-13(12-7-3-2-4-8-12)16(18)14(15(11)17)9-5-6-10-14/h2-4,7-8,11,17H,5-6,9-10H2,1H3
InChIKeyJTKHWKDNWKBRHI-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.35
Rot. Bonds1

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

1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene (PubChem CID 2887657) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene.

Molecular Properties

Compound Name1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene
PubChem CID2887657
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene
SMILESCC1C(c2ccccc2)=[N+]([O-])C2(CCCC2)N1O
InChIInChI=1S/C14H18N2O2/c1-11-13(12-7-3-2-4-8-12)16(18)14(15(11)17)9-5-6-10-14/h2-4,7-8,11,17H,5-6,9-10H2,1H3
InChIKeyJTKHWKDNWKBRHI-UHFFFAOYSA-N
XLogP2.35
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
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 1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene?
The IUPAC name of 1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene (CID 2887657) is 1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene.
What is the SMILES notation for 1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene?
The canonical SMILES for 1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene is CC1C(c2ccccc2)=[N+]([O-])C2(CCCC2)N1O.
What is the InChIKey of 1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene?
The InChIKey is JTKHWKDNWKBRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11-13(12-7-3-2-4-8-12)16(18)14(15(11)17)9-5-6-10-14/h2-4,7-8,11,17H,5-6,9-10H2,1H3.
What are the key properties of 1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene?
1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene has a molecular weight of 246.31 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-4-oxido-3-phenyl-1-aza-4-azoniaspiro[4.4]non-3-ene is sourced from PubChem (CID 2887657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).