3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate

C26H20N2O8 — CID 101102939

IUPAC3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate
SMILESO=C(OCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc2c(c1)OCc1ccccc1CO2
InChIInChI=1S/C26H20N2O8/c29-24-20-8-7-19(28(32)33)13-21(20)25(30)27(24)10-3-11-34-26(31)16-6-9-22-23(12-16)36-15-18-5-2-1-4-17(18)14-35-22/h1-2,4-9,12-13H,3,10-11,14-15H2
InChIKeyAIAGFBZDHGOZPL-UHFFFAOYSA-N
MW488.45 g/mol
LogP3.91
Rot. Bonds6

About 3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate

3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate (PubChem CID 101102939) has the molecular formula C26H20N2O8 and a molecular weight of 488.45 g/mol. Its IUPAC name is 3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate.

Molecular Properties

Compound Name3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate
PubChem CID101102939
Molecular FormulaC26H20N2O8
Molecular Weight488.45 g/mol
Exact Mass488.12
IUPAC Name3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate
SMILESO=C(OCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc2c(c1)OCc1ccccc1CO2
InChIInChI=1S/C26H20N2O8/c29-24-20-8-7-19(28(32)33)13-21(20)25(30)27(24)10-3-11-34-26(31)16-6-9-22-23(12-16)36-15-18-5-2-1-4-17(18)14-35-22/h1-2,4-9,12-13H,3,10-11,14-15H2
InChIKeyAIAGFBZDHGOZPL-UHFFFAOYSA-N
XLogP3.91
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-nitrobenzoate
CID 31981429
3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate
CID 101025664
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate
CID 2301689
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
CID 2264146
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate
CID 6737605
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate
CID 75401363

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate?
The IUPAC name of 3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate (CID 101102939) is 3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate.
What is the SMILES notation for 3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate?
The canonical SMILES for 3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate is O=C(OCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc2c(c1)OCc1ccccc1CO2.
What is the InChIKey of 3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate?
The InChIKey is AIAGFBZDHGOZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O8/c29-24-20-8-7-19(28(32)33)13-21(20)25(30)27(24)10-3-11-34-26(31)16-6-9-22-23(12-16)36-15-18-5-2-1-4-17(18)14-35-22/h1-2,4-9,12-13H,3,10-11,14-15H2.
What are the key properties of 3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate?
3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate has a molecular weight of 488.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl 6,11-dihydrobenzo[c][1,6]benzodioxocine-3-carboxylate is sourced from PubChem (CID 101102939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).