2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate

C17H11ClN2O6 — CID 2622166

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11ClN2O6/c18-13-6-5-10(9-14(13)20(24)25)17(23)26-8-7-19-15(21)11-3-1-2-4-12(11)16(19)22/h1-6,9H,7-8H2
InChIKeyNPXCVIODFSNHMU-UHFFFAOYSA-N
MW374.74 g/mol
LogP2.70
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate (PubChem CID 2622166) has the molecular formula C17H11ClN2O6 and a molecular weight of 374.74 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate
PubChem CID2622166
Molecular FormulaC17H11ClN2O6
Molecular Weight374.74 g/mol
Exact Mass374.03
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11ClN2O6/c18-13-6-5-10(9-14(13)20(24)25)17(23)26-8-7-19-15(21)11-3-1-2-4-12(11)16(19)22/h1-6,9H,7-8H2
InChIKeyNPXCVIODFSNHMU-UHFFFAOYSA-N
XLogP2.70
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 52.70
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 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate (CID 2622166) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate?
The InChIKey is NPXCVIODFSNHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O6/c18-13-6-5-10(9-14(13)20(24)25)17(23)26-8-7-19-15(21)11-3-1-2-4-12(11)16(19)22/h1-6,9H,7-8H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-nitrobenzoate has a molecular weight of 374.74 g/mol, XLogP of 2.70, 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 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 2622166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).