2-oxido-1-phenylisoquinolin-2-ium

C15H11NO — CID 613307

IUPAC2-oxido-1-phenylisoquinolin-2-ium
SMILES[O-][n+]1ccc2ccccc2c1-c1ccccc1
InChIInChI=1S/C15H11NO/c17-16-11-10-12-6-4-5-9-14(12)15(16)13-7-2-1-3-8-13/h1-11H
InChIKeyYLRIEECDDJIRGA-UHFFFAOYSA-N
MW221.26 g/mol
LogP3.14
Rot. Bonds1

About 2-oxido-1-phenylisoquinolin-2-ium

2-oxido-1-phenylisoquinolin-2-ium (PubChem CID 613307) has the molecular formula C15H11NO and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-oxido-1-phenylisoquinolin-2-ium.

Molecular Properties

Compound Name2-oxido-1-phenylisoquinolin-2-ium
PubChem CID613307
Molecular FormulaC15H11NO
Molecular Weight221.26 g/mol
Exact Mass221.08
IUPAC Name2-oxido-1-phenylisoquinolin-2-ium
SMILES[O-][n+]1ccc2ccccc2c1-c1ccccc1
InChIInChI=1S/C15H11NO/c17-16-11-10-12-6-4-5-9-14(12)15(16)13-7-2-1-3-8-13/h1-11H
InChIKeyYLRIEECDDJIRGA-UHFFFAOYSA-N
XLogP3.14
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
CID 138975365
1-methoxy-2-oxidoisoquinolin-2-ium
CID 154511636
1,1'-biphenyl;naphthalene;phenanthrene
CID 157410235
11-phenyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58761336
3-phenylbenzo[a]quinolizin-5-ium
CID 123381909
1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene
CID 158841778
CID 177274568
CID 177274568
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955
3,4-diphenyl-2-propylisoquinolin-2-ium
CID 102290704
5-oxido-2-phenylfuro[3,2-c]quinolin-5-ium
CID 118174538
2-benzyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740636
1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium
CID 11000922

Frequently Asked Questions

What is the IUPAC name of 2-oxido-1-phenylisoquinolin-2-ium?
The IUPAC name of 2-oxido-1-phenylisoquinolin-2-ium (CID 613307) is 2-oxido-1-phenylisoquinolin-2-ium.
What is the SMILES notation for 2-oxido-1-phenylisoquinolin-2-ium?
The canonical SMILES for 2-oxido-1-phenylisoquinolin-2-ium is [O-][n+]1ccc2ccccc2c1-c1ccccc1.
What is the InChIKey of 2-oxido-1-phenylisoquinolin-2-ium?
The InChIKey is YLRIEECDDJIRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO/c17-16-11-10-12-6-4-5-9-14(12)15(16)13-7-2-1-3-8-13/h1-11H.
What are the key properties of 2-oxido-1-phenylisoquinolin-2-ium?
2-oxido-1-phenylisoquinolin-2-ium has a molecular weight of 221.26 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-1-phenylisoquinolin-2-ium is sourced from PubChem (CID 613307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).