6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C16H13ClNO2+ — CID 71764526

IUPAC6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESClc1ccc([N+]2=Cc3cc4c(cc3CC2)OCO4)cc1
InChIInChI=1S/C16H13ClNO2/c17-13-1-3-14(4-2-13)18-6-5-11-7-15-16(20-10-19-15)8-12(11)9-18/h1-4,7-9H,5-6,10H2/q+1
InChIKeyGUGWLMHFVWCRSU-UHFFFAOYSA-N
MW286.74 g/mol
LogP3.39
Rot. Bonds1

About 6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 71764526) has the molecular formula C16H13ClNO2+ and a molecular weight of 286.74 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID71764526
Molecular FormulaC16H13ClNO2+
Molecular Weight286.74 g/mol
Exact Mass286.06
IUPAC Name6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESClc1ccc([N+]2=Cc3cc4c(cc3CC2)OCO4)cc1
InChIInChI=1S/C16H13ClNO2/c17-13-1-3-14(4-2-13)18-6-5-11-7-15-16(20-10-19-15)8-12(11)9-18/h1-4,7-9H,5-6,10H2/q+1
InChIKeyGUGWLMHFVWCRSU-UHFFFAOYSA-N
XLogP3.39
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 71764740
6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
CID 71764941
6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 3397945
7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 12557876
5-(4-chlorophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
CID 11220769
6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-ylazanium
CID 51419396
7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 23045021
21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 50898417
14-chloro-16-methoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 90084380
1-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 43481461
5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole
CID 55222555
1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole
CID 24966980

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 71764526) is 6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is Clc1ccc([N+]2=Cc3cc4c(cc3CC2)OCO4)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is GUGWLMHFVWCRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClNO2/c17-13-1-3-14(4-2-13)18-6-5-11-7-15-16(20-10-19-15)8-12(11)9-18/h1-4,7-9H,5-6,10H2/q+1.
What are the key properties of 6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 286.74 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 71764526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).