3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline

C16H10ClNO2 — CID 22503396

IUPAC3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline
SMILESClc1nc(-c2ccc3c(c2)OCO3)cc2ccccc12
InChIInChI=1S/C16H10ClNO2/c17-16-12-4-2-1-3-10(12)7-13(18-16)11-5-6-14-15(8-11)20-9-19-14/h1-8H,9H2
InChIKeyGWMPMFIAMYGTGW-UHFFFAOYSA-N
MW283.71 g/mol
LogP4.28
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline

3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline (PubChem CID 22503396) has the molecular formula C16H10ClNO2 and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline
PubChem CID22503396
Molecular FormulaC16H10ClNO2
Molecular Weight283.71 g/mol
Exact Mass283.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline
SMILESClc1nc(-c2ccc3c(c2)OCO3)cc2ccccc12
InChIInChI=1S/C16H10ClNO2/c17-16-12-4-2-1-3-10(12)7-13(18-16)11-5-6-14-15(8-11)20-9-19-14/h1-8H,9H2
InChIKeyGWMPMFIAMYGTGW-UHFFFAOYSA-N
XLogP4.28
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-chloroquinoline
CID 58658852
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine
CID 59695647
2-(1,3-benzodioxol-5-yl)-6-chloro-4-(2-chlorophenyl)quinoline
CID 8966777
N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine
CID 58658862
2-(1,3-benzodioxol-5-yl)-6-chloro-4-(2-fluorophenyl)quinoline
CID 8966961
6-chloro-[1,3]dioxolo[4,5-j]phenanthridine
CID 11032549
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
2-(1,3-benzodioxol-5-yl)quinoxaline
CID 39776102
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinoline
CID 2620938
1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline
CID 58658890
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline (CID 22503396) is 3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline is Clc1nc(-c2ccc3c(c2)OCO3)cc2ccccc12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline?
The InChIKey is GWMPMFIAMYGTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO2/c17-16-12-4-2-1-3-10(12)7-13(18-16)11-5-6-14-15(8-11)20-9-19-14/h1-8H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline?
3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline has a molecular weight of 283.71 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline is sourced from PubChem (CID 22503396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).