methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

C16H10N2O6 — CID 2853225

IUPACmethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C16H10N2O6/c1-24-16(21)9-5-2-3-7-11(9)17-14(19)10-6-4-8-12(18(22)23)13(10)15(17)20/h2-8H,1H3
InChIKeyMJNIWHRMXFCGFR-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.18
Rot. Bonds3

About methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 2853225) has the molecular formula C16H10N2O6 and a molecular weight of 326.26 g/mol. Its IUPAC name is methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID2853225
Molecular FormulaC16H10N2O6
Molecular Weight326.26 g/mol
Exact Mass326.05
IUPAC Namemethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C16H10N2O6/c1-24-16(21)9-5-2-3-7-11(9)17-14(19)10-6-4-8-12(18(22)23)13(10)15(17)20/h2-8H,1H3
InChIKeyMJNIWHRMXFCGFR-UHFFFAOYSA-N
XLogP2.18
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.18
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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Related Compounds

[(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126189268
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126183842
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646151
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646149
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate
CID 3970066
4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
CID 67646458
benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126187581
2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
CID 765164
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 2853225) is methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is COC(=O)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is MJNIWHRMXFCGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6/c1-24-16(21)9-5-2-3-7-11(9)17-14(19)10-6-4-8-12(18(22)23)13(10)15(17)20/h2-8H,1H3.
What are the key properties of methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 326.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 2853225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).