3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate

C18H14N2O6 — CID 31981429

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O6/c21-16-14-4-1-2-5-15(14)17(22)19(16)10-3-11-26-18(23)12-6-8-13(9-7-12)20(24)25/h1-2,4-9H,3,10-11H2
InChIKeyIFVPTXBHUUUNFJ-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.44
Rot. Bonds6

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

3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate (PubChem CID 31981429) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
PubChem CID31981429
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O6/c21-16-14-4-1-2-5-15(14)17(22)19(16)10-3-11-26-18(23)12-6-8-13(9-7-12)20(24)25/h1-2,4-9H,3,10-11H2
InChIKeyIFVPTXBHUUUNFJ-UHFFFAOYSA-N
XLogP2.44
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate
CID 101102939
3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate
CID 75401363
[4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate
CID 19646044
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
CID 36707218
2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2631302
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676
4-iodobutyl 4-nitrobenzoate
CID 11416781

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate (CID 31981429) is 3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate is O=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate?
The InChIKey is IFVPTXBHUUUNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c21-16-14-4-1-2-5-15(14)17(22)19(16)10-3-11-26-18(23)12-6-8-13(9-7-12)20(24)25/h1-2,4-9H,3,10-11H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate?
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate has a molecular weight of 354.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate is sourced from PubChem (CID 31981429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).