1-methoxy-2-oxidoisoquinolin-2-ium

C10H9NO2 — CID 154511636

IUPAC1-methoxy-2-oxidoisoquinolin-2-ium
SMILESCOc1c2ccccc2cc[n+]1[O-]
InChIInChI=1S/C10H9NO2/c1-13-10-9-5-3-2-4-8(9)6-7-11(10)12/h2-7H,1H3
InChIKeyXBRIWKFNWXGJDG-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.48
Rot. Bonds1

About 1-methoxy-2-oxidoisoquinolin-2-ium

1-methoxy-2-oxidoisoquinolin-2-ium (PubChem CID 154511636) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-methoxy-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name1-methoxy-2-oxidoisoquinolin-2-ium
PubChem CID154511636
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name1-methoxy-2-oxidoisoquinolin-2-ium
SMILESCOc1c2ccccc2cc[n+]1[O-]
InChIInChI=1S/C10H9NO2/c1-13-10-9-5-3-2-4-8(9)6-7-11(10)12/h2-7H,1H3
InChIKeyXBRIWKFNWXGJDG-UHFFFAOYSA-N
XLogP1.48
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-2-oxidophthalazin-2-ium
CID 21363385
1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium
CID 11000922
2-oxido-1-phenylisoquinolin-2-ium
CID 613307
2-methoxy-5-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]phenol
CID 86236012
1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
CID 138975365
sodium 1-methoxynaphthalen-2-olate
CID 139799062
1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium
CID 101439644
1-methoxy-3-(4-methoxynaphthalen-2-yl)oxynaphthalene
CID 21195641
3-methoxy-1-(3-methoxynaphthalen-1-yl)oxynaphthalene
CID 138737035
iron;2-methoxy-1-oxidopyridin-1-ium
CID 175100499
2-methoxy-1-[2-[4-[2-(2-methoxynaphthalen-1-yl)ethenyl]phenyl]ethenyl]naphthalene
CID 75293754
1-methoxy-2-(2-nitroethenyl)naphthalene
CID 171137628

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-oxidoisoquinolin-2-ium?
The IUPAC name of 1-methoxy-2-oxidoisoquinolin-2-ium (CID 154511636) is 1-methoxy-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 1-methoxy-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 1-methoxy-2-oxidoisoquinolin-2-ium is COc1c2ccccc2cc[n+]1[O-].
What is the InChIKey of 1-methoxy-2-oxidoisoquinolin-2-ium?
The InChIKey is XBRIWKFNWXGJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-13-10-9-5-3-2-4-8(9)6-7-11(10)12/h2-7H,1H3.
What are the key properties of 1-methoxy-2-oxidoisoquinolin-2-ium?
1-methoxy-2-oxidoisoquinolin-2-ium has a molecular weight of 175.19 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 154511636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).