2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione

C16H13N3O3 — CID 162782737

IUPAC2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCc2cc(=O)[nH]nc2C1
InChIInChI=1S/C16H13N3O3/c20-14-7-9-5-6-10(8-13(9)17-18-14)19-15(21)11-3-1-2-4-12(11)16(19)22/h1-4,7,10H,5-6,8H2,(H,18,20)
InChIKeyAXRNRVOIOBNQJM-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.92
Rot. Bonds1

About 2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione

2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione (PubChem CID 162782737) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione
PubChem CID162782737
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCc2cc(=O)[nH]nc2C1
InChIInChI=1S/C16H13N3O3/c20-14-7-9-5-6-10(8-13(9)17-18-14)19-15(21)11-3-1-2-4-12(11)16(19)22/h1-4,7,10H,5-6,8H2,(H,18,20)
InChIKeyAXRNRVOIOBNQJM-UHFFFAOYSA-N
XLogP0.92
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-7-yl)isoindole-1,3-dione
CID 162782736
7-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one
CID 162782740
(6aS)-5,6,6a,7-tetrahydroisoquinolino[2,3-a]quinolin-12-one
CID 7055655
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate
CID 70858785
2-cyclodecylisoindole-1,3-dione
CID 123786237
2-[(6S)-5,8-dimethoxy-6,7-dimethyl-1,2,3,4,6,7-hexahydronaphthalen-2-yl]isoindole-1,3-dione
CID 174151514
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
ethane;2-(1-methylpiperidin-4-yl)isoindole-1,3-dione
CID 90979720
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione (CID 162782737) is 2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CCc2cc(=O)[nH]nc2C1.
What is the InChIKey of 2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione?
The InChIKey is AXRNRVOIOBNQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-14-7-9-5-6-10(8-13(9)17-18-14)19-15(21)11-3-1-2-4-12(11)16(19)22/h1-4,7,10H,5-6,8H2,(H,18,20).
What are the key properties of 2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione?
2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione has a molecular weight of 295.30 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)isoindole-1,3-dione is sourced from PubChem (CID 162782737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).