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

C15H10N2O5 — CID 765164

IUPAC2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(O)c1
InChIInChI=1S/C15H10N2O5/c1-8-5-6-10(12(18)7-8)16-14(19)9-3-2-4-11(17(21)22)13(9)15(16)20/h2-7,18H,1H3
InChIKeyPPJVRGWTGFMZDU-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.41
Rot. Bonds2

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

2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione (PubChem CID 765164) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
PubChem CID765164
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(O)c1
InChIInChI=1S/C15H10N2O5/c1-8-5-6-10(12(18)7-8)16-14(19)9-3-2-4-11(17(21)22)13(9)15(16)20/h2-7,18H,1H3
InChIKeyPPJVRGWTGFMZDU-UHFFFAOYSA-N
XLogP2.41
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
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
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
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-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-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
CID 67646458
2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
CID 4597058
formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione
CID 178053147
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 31287635
4-amino-2-(2,4-dimethylphenyl)isoindole-1,3-dione
CID 4219186

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione (CID 765164) is 2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione is Cc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(O)c1.
What is the InChIKey of 2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione?
The InChIKey is PPJVRGWTGFMZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c1-8-5-6-10(12(18)7-8)16-14(19)9-3-2-4-11(17(21)22)13(9)15(16)20/h2-7,18H,1H3.
What are the key properties of 2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione?
2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione has a molecular weight of 298.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 765164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).