2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate

C17H12N2O6 — CID 2568002

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O6/c20-15-13-6-1-2-7-14(13)16(21)18(15)8-9-25-17(22)11-4-3-5-12(10-11)19(23)24/h1-7,10H,8-9H2
InChIKeyONCJLUYRGUMDDM-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.05
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate (PubChem CID 2568002) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
PubChem CID2568002
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O6/c20-15-13-6-1-2-7-14(13)16(21)18(15)8-9-25-17(22)11-4-3-5-12(10-11)19(23)24/h1-7,10H,8-9H2
InChIKeyONCJLUYRGUMDDM-UHFFFAOYSA-N
XLogP2.05
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.05
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

2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2631302
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5182164
3-methylbutyl 3-nitrobenzoate
CID 14027693
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate (CID 2568002) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate?
The InChIKey is ONCJLUYRGUMDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c20-15-13-6-1-2-7-14(13)16(21)18(15)8-9-25-17(22)11-4-3-5-12(10-11)19(23)24/h1-7,10H,8-9H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate has a molecular weight of 340.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate is sourced from PubChem (CID 2568002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).