7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium

C11H12FNO — CID 15230911

IUPAC7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
SMILESCC1(C)Cc2ccc(F)cc2C=[N+]1[O-]
InChIInChI=1S/C11H12FNO/c1-11(2)6-8-3-4-10(12)5-9(8)7-13(11)14/h3-5,7H,6H2,1-2H3
InChIKeyGNXTXAMJORBROM-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.09
Rot. Bonds

About 7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium

7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium (PubChem CID 15230911) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium.

Molecular Properties

Compound Name7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
PubChem CID15230911
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
SMILESCC1(C)Cc2ccc(F)cc2C=[N+]1[O-]
InChIInChI=1S/C11H12FNO/c1-11(2)6-8-3-4-10(12)5-9(8)7-13(11)14/h3-5,7H,6H2,1-2H3
InChIKeyGNXTXAMJORBROM-UHFFFAOYSA-N
XLogP2.09
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydroisoquinoline
CID 76705
Isoquinoline, 3,4-dihydro-3,3-dimethyl-, 2-oxide
CID 3073403
1-Methyl-3,4-dihydroisoquinoline
CID 231502
(1E)-2-[(Z)-(2E)-but-2-enylidene(oxido)amino]-1-(4-fluorophenyl)propan-1-one oxime
CID 16278263
5-methyl-4,5-dihydro-3h-2-benzazepine-3-spirocyclohexane N-oxide
CID 2847007
1,3,3-Trimethyl-3,4-dihydroisoquinoline
CID 594161
N-tert-butyl-1-(4-fluorophenyl)methanimine oxide
CID 10330279
N-(2-methyl-1-phenylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]methanimine oxide
CID 24892271
5-Methyl-4,5-dihydrospiro[2-benzazepine-3,1'-cyclopentane] 2-oxide
CID 2859729
1,4-Dimethyl-3,4-dihydroisoquinoline
CID 321435
1,1-Dimethyl-2-oxidoisoindol-2-ium
CID 10487185
Benz[h]isoquinoline, 3,4-dihydro-3,3-dimethyl-, 2-oxide
CID 10561172

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The IUPAC name of 7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium (CID 15230911) is 7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium.
What is the SMILES notation for 7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The canonical SMILES for 7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium is CC1(C)Cc2ccc(F)cc2C=[N+]1[O-].
What is the InChIKey of 7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The InChIKey is GNXTXAMJORBROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-11(2)6-8-3-4-10(12)5-9(8)7-13(11)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium has a molecular weight of 193.22 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium is sourced from PubChem (CID 15230911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).