2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione

C18H11N3O4 — CID 4584182

IUPAC2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2n1
InChIInChI=1S/C18H11N3O4/c1-10-9-15(11-5-2-3-7-13(11)19-10)20-17(22)12-6-4-8-14(21(24)25)16(12)18(20)23/h2-9H,1H3
InChIKeyGQHPHMUMDTUGON-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.25
Rot. Bonds2

About 2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione

2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione (PubChem CID 4584182) has the molecular formula C18H11N3O4 and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione
PubChem CID4584182
Molecular FormulaC18H11N3O4
Molecular Weight333.30 g/mol
Exact Mass333.07
IUPAC Name2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2n1
InChIInChI=1S/C18H11N3O4/c1-10-9-15(11-5-2-3-7-13(11)19-10)20-17(22)12-6-4-8-14(21(24)25)16(12)18(20)23/h2-9H,1H3
InChIKeyGQHPHMUMDTUGON-UHFFFAOYSA-N
XLogP3.25
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione
CID 1364790
2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
CID 765164
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
CID 67646458
2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 1291235
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
2-dibenzofuran-3-yl-4-nitroisoindole-1,3-dione
CID 2317120
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione
CID 19589807
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
2-(2-nitro-4-phenylphenyl)isoindole-1,3-dione
CID 3412114

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione (CID 4584182) is 2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione is Cc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2n1.
What is the InChIKey of 2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione?
The InChIKey is GQHPHMUMDTUGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O4/c1-10-9-15(11-5-2-3-7-13(11)19-10)20-17(22)12-6-4-8-14(21(24)25)16(12)18(20)23/h2-9H,1H3.
What are the key properties of 2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione?
2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione has a molecular weight of 333.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 4584182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).