(5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate

C15H10N2O7S — CID 18737688

IUPAC(5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OON2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C15H10N2O7S/c1-9-2-5-11(6-3-9)25(22)24-23-16-14(18)12-7-4-10(17(20)21)8-13(12)15(16)19/h2-8H,1H3
InChIKeyKNZMCNVCUNIWBJ-UHFFFAOYSA-N
MW362.32 g/mol
LogP2.09
Rot. Bonds5

About (5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate

(5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate (PubChem CID 18737688) has the molecular formula C15H10N2O7S and a molecular weight of 362.32 g/mol. Its IUPAC name is (5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate.

Molecular Properties

Compound Name(5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate
PubChem CID18737688
Molecular FormulaC15H10N2O7S
Molecular Weight362.32 g/mol
Exact Mass362.02
IUPAC Name(5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OON2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C15H10N2O7S/c1-9-2-5-11(6-3-9)25(22)24-23-16-14(18)12-7-4-10(17(20)21)8-13(12)15(16)19/h2-8H,1H3
InChIKeyKNZMCNVCUNIWBJ-UHFFFAOYSA-N
XLogP2.09
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate
CID 23238804
5-nitro-2-(2,3,5,6-tetramethylphenyl)sulfonylisoindole-1,3-dione
CID 2545598
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
CID 71321548
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione
CID 9279989
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796935
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 20999477

Frequently Asked Questions

What is the IUPAC name of (5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate?
The IUPAC name of (5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate (CID 18737688) is (5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate.
What is the SMILES notation for (5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate?
The canonical SMILES for (5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate is Cc1ccc(S(=O)OON2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of (5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate?
The InChIKey is KNZMCNVCUNIWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O7S/c1-9-2-5-11(6-3-9)25(22)24-23-16-14(18)12-7-4-10(17(20)21)8-13(12)15(16)19/h2-8H,1H3.
What are the key properties of (5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate?
(5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate has a molecular weight of 362.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate is sourced from PubChem (CID 18737688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).