6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C10H7NO3 — CID 11127048

IUPAC6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILES[O-][n+]1ccc2cc3c(cc2c1)OCO3
InChIInChI=1S/C10H7NO3/c12-11-2-1-7-3-9-10(14-6-13-9)4-8(7)5-11/h1-5H,6H2
InChIKeyRBPKXITZHIMGNY-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.20
Rot. Bonds

About 6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 11127048) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID11127048
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILES[O-][n+]1ccc2cc3c(cc2c1)OCO3
InChIInChI=1S/C10H7NO3/c12-11-2-1-7-3-9-10(14-6-13-9)4-8(7)5-11/h1-5H,6H2
InChIKeyRBPKXITZHIMGNY-UHFFFAOYSA-N
XLogP1.20
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide
CID 50741825
5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide
CID 66899730
6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 102010457
2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol
CID 23947036
[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide
CID 21144753
4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene
CID 11773352
6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 27151
17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol
CID 58033344
6-butan-2-ylbenzo[f][1,3]benzodioxole
CID 142309916
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
1,3-benzodioxol-5-yl(methyl)phosphane
CID 145271198
[1,3]dioxolo[4,5-g]isochromen-5-one
CID 15120993

Frequently Asked Questions

What is the IUPAC name of 6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 11127048) is 6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is [O-][n+]1ccc2cc3c(cc2c1)OCO3.
What is the InChIKey of 6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is RBPKXITZHIMGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c12-11-2-1-7-3-9-10(14-6-13-9)4-8(7)5-11/h1-5H,6H2.
What are the key properties of 6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 189.17 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 11127048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).