5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione

C18H16N2O6S — CID 2545598

IUPAC5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1C
InChIInChI=1S/C18H16N2O6S/c1-9-7-10(2)12(4)16(11(9)3)27(25,26)19-17(21)14-6-5-13(20(23)24)8-15(14)18(19)22/h5-8H,1-4H3
InChIKeyXKKLCHJGMDJJRP-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.81
Rot. Bonds3

About 5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione

5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione (PubChem CID 2545598) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is 5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione
PubChem CID2545598
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1C
InChIInChI=1S/C18H16N2O6S/c1-9-7-10(2)12(4)16(11(9)3)27(25,26)19-17(21)14-6-5-13(20(23)24)8-15(14)18(19)22/h5-8H,1-4H3
InChIKeyXKKLCHJGMDJJRP-UHFFFAOYSA-N
XLogP2.81
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione?
The IUPAC name of 5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione (CID 2545598) is 5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione is Cc1cc(C)c(C)c(S(=O)(=O)N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1C.
What is the InChIKey of 5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione?
The InChIKey is XKKLCHJGMDJJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-9-7-10(2)12(4)16(11(9)3)27(25,26)19-17(21)14-6-5-13(20(23)24)8-15(14)18(19)22/h5-8H,1-4H3.
What are the key properties of 5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione?
5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione has a molecular weight of 388.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione is sourced from PubChem (CID 2545598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).