2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione

C17H9ClN2O2 — CID 168518023

IUPAC2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C17H9ClN2O2/c18-15-8-10-5-6-12(7-11(10)9-19-15)20-16(21)13-3-1-2-4-14(13)17(20)22/h1-9H
InChIKeyNXTBRZCOSTWYRU-UHFFFAOYSA-N
MW308.72 g/mol
LogP3.69
Rot. Bonds1

About 2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione

2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione (PubChem CID 168518023) has the molecular formula C17H9ClN2O2 and a molecular weight of 308.72 g/mol. Its IUPAC name is 2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione
PubChem CID168518023
Molecular FormulaC17H9ClN2O2
Molecular Weight308.72 g/mol
Exact Mass308.04
IUPAC Name2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C17H9ClN2O2/c18-15-8-10-5-6-12(7-11(10)9-19-15)20-16(21)13-3-1-2-4-14(13)17(20)22/h1-9H
InChIKeyNXTBRZCOSTWYRU-UHFFFAOYSA-N
XLogP3.69
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-2-naphthalen-2-ylisoindole-1,3-dione
CID 683213
6,13-dinaphthalen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132869360
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-naphthalen-2-yl-5-pyrrolidin-1-ylisoindole-1,3-dione
CID 168514746
2-[3-(3,4-dichlorophenyl)phenyl]isoindole-1,3-dione
CID 168517614
2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione
CID 102007402
2-(9-bromophenanthren-3-yl)isoindole-1,3-dione
CID 168518453
2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione
CID 66524362
2-naphthalen-2-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 137492195
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide
CID 130654578
6-naphthalen-2-yl-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 831037

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione (CID 168518023) is 2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2cc(Cl)ncc2c1.
What is the InChIKey of 2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione?
The InChIKey is NXTBRZCOSTWYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN2O2/c18-15-8-10-5-6-12(7-11(10)9-19-15)20-16(21)13-3-1-2-4-14(13)17(20)22/h1-9H.
What are the key properties of 2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione?
2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione has a molecular weight of 308.72 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione is sourced from PubChem (CID 168518023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).