[1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride

C10H8ClNO2 — CID 158173605

IUPAC[1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride
SMILES[Cl-].c1cc2ccc3c(c2c[nH+]1)OCO3
InChIInChI=1S/C10H7NO2.ClH/c1-2-9-10(13-6-12-9)8-5-11-4-3-7(1)8;/h1-5H,6H2;1H
InChIKeyAGMBPUXTDZQRQT-UHFFFAOYSA-N
MW209.63 g/mol
LogP-1.61
Rot. Bonds

About [1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride

[1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride (PubChem CID 158173605) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is [1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride.

Molecular Properties

Compound Name[1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride
PubChem CID158173605
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name[1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride
SMILES[Cl-].c1cc2ccc3c(c2c[nH+]1)OCO3
InChIInChI=1S/C10H7NO2.ClH/c1-2-9-10(13-6-12-9)8-5-11-4-3-7(1)8;/h1-5H,6H2;1H
InChIKeyAGMBPUXTDZQRQT-UHFFFAOYSA-N
XLogP-1.61
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1,3]dioxolo[4,5-i][3]benzazepin-9-one;hydrochloride
CID 172754515
N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine
CID 151761887
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84766833
18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol
CID 86100469
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
4-(5-hydroxy-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-ol
CID 58219553
4,5-dimethyl-1,3-benzodioxole
CID 12958464
1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
CID 117319983
5-methylbenzo[g][1,3]benzodioxole
CID 90367464
carbanide;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 158534964
ethane;24-octyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 144715418

Frequently Asked Questions

What is the IUPAC name of [1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride?
The IUPAC name of [1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride (CID 158173605) is [1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride.
What is the SMILES notation for [1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride?
The canonical SMILES for [1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride is [Cl-].c1cc2ccc3c(c2c[nH+]1)OCO3.
What is the InChIKey of [1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride?
The InChIKey is AGMBPUXTDZQRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2.ClH/c1-2-9-10(13-6-12-9)8-5-11-4-3-7(1)8;/h1-5H,6H2;1H.
What are the key properties of [1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride?
[1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride has a molecular weight of 209.63 g/mol, XLogP of -1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride is sourced from PubChem (CID 158173605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).