2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione

C15H9ClN2O4 — CID 5110936

IUPAC2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
SMILESCc1cc(Cl)ccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C15H9ClN2O4/c1-8-7-9(16)5-6-11(8)17-14(19)10-3-2-4-12(18(21)22)13(10)15(17)20/h2-7H,1H3
InChIKeyAILLRDOUGKRWGX-UHFFFAOYSA-N
MW316.70 g/mol
LogP3.36
Rot. Bonds2

About 2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione

2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione (PubChem CID 5110936) has the molecular formula C15H9ClN2O4 and a molecular weight of 316.70 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
PubChem CID5110936
Molecular FormulaC15H9ClN2O4
Molecular Weight316.70 g/mol
Exact Mass316.03
IUPAC Name2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
SMILESCc1cc(Cl)ccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C15H9ClN2O4/c1-8-7-9(16)5-6-11(8)17-14(19)10-3-2-4-12(18(21)22)13(10)15(17)20/h2-7H,1H3
InChIKeyAILLRDOUGKRWGX-UHFFFAOYSA-N
XLogP3.36
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
CID 765164
2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 1291235
2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione
CID 4584182
2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione
CID 158663504
2-[(2R,3S)-1-(4-chloro-2-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 98122274
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
CID 4597058
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
CID 67646458
N-[4-(4-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]acetamide
CID 4186370

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione (CID 5110936) is 2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione is Cc1cc(Cl)ccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione?
The InChIKey is AILLRDOUGKRWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4/c1-8-7-9(16)5-6-11(8)17-14(19)10-3-2-4-12(18(21)22)13(10)15(17)20/h2-7H,1H3.
What are the key properties of 2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione?
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione has a molecular weight of 316.70 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 5110936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).