[4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate

C17H12N2O6 — CID 804391

IUPAC[4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H12N2O6/c1-9-6-7-14(25-10(2)20)13(8-9)18-16(21)11-4-3-5-12(19(23)24)15(11)17(18)22/h3-8H,1-2H3
InChIKeyIXGCHWFZAQTUAY-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.63
Rot. Bonds3

About [4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate

[4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate (PubChem CID 804391) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is [4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
PubChem CID804391
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name[4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H12N2O6/c1-9-6-7-14(25-10(2)20)13(8-9)18-16(21)11-4-3-5-12(19(23)24)15(11)17(18)22/h3-8H,1-2H3
InChIKeyIXGCHWFZAQTUAY-UHFFFAOYSA-N
XLogP2.63
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.63
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The IUPAC name of [4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate (CID 804391) is [4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate is CC(=O)Oc1ccc(C)cc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The InChIKey is IXGCHWFZAQTUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c1-9-6-7-14(25-10(2)20)13(8-9)18-16(21)11-4-3-5-12(19(23)24)15(11)17(18)22/h3-8H,1-2H3.
What are the key properties of [4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate?
[4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate has a molecular weight of 340.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 804391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).