1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium

C19H12FNO — CID 138975365

IUPAC1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
SMILES[O-][n+]1ccc2ccccc2c1-c1ccc(F)c2ccccc12
InChIInChI=1S/C19H12FNO/c20-18-10-9-17(15-7-3-4-8-16(15)18)19-14-6-2-1-5-13(14)11-12-21(19)22/h1-12H
InChIKeyVCXQHNPUHKKSMV-UHFFFAOYSA-N
MW289.31 g/mol
LogP4.43
Rot. Bonds1

About 1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium

1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium (PubChem CID 138975365) has the molecular formula C19H12FNO and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
PubChem CID138975365
Molecular FormulaC19H12FNO
Molecular Weight289.31 g/mol
Exact Mass289.09
IUPAC Name1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
SMILES[O-][n+]1ccc2ccccc2c1-c1ccc(F)c2ccccc12
InChIInChI=1S/C19H12FNO/c20-18-10-9-17(15-7-3-4-8-16(15)18)19-14-6-2-1-5-13(14)11-12-21(19)22/h1-12H
InChIKeyVCXQHNPUHKKSMV-UHFFFAOYSA-N
XLogP4.43
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 54.43
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

2-oxido-1-phenylisoquinolin-2-ium
CID 613307
1-methoxy-2-oxidoisoquinolin-2-ium
CID 154511636
1-fluoro-4-phenylnaphthalene
CID 46314926
2-(4-fluoronaphthalen-1-yl)benzene-1,3-diol
CID 19593567
2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium
CID 139739720
magnesium;1-fluoronaphthalene;dibromide
CID 174875222
sodium;1-fluoronaphthalene;hydride
CID 174852667
1-fluoro-4-(4-phenylphenyl)naphthalene
CID 165394983
2-(4-fluoronaphthalen-1-yl)phenol
CID 174532409
5-fluoro-1-oxidoquinolin-1-ium
CID 66982928
9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58975638
CID 177274568
CID 177274568

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium?
The IUPAC name of 1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium (CID 138975365) is 1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium is [O-][n+]1ccc2ccccc2c1-c1ccc(F)c2ccccc12.
What is the InChIKey of 1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium?
The InChIKey is VCXQHNPUHKKSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FNO/c20-18-10-9-17(15-7-3-4-8-16(15)18)19-14-6-2-1-5-13(14)11-12-21(19)22/h1-12H.
What are the key properties of 1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium?
1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium has a molecular weight of 289.31 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 138975365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).