[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate

C36H23N9O24 — CID 611290

IUPAC[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate
SMILESO=C(OC1CN2CCC(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C2C(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C36H23N9O24/c46-33(16-3-20(38(50)51)11-21(4-16)39(52)53)66-28-1-2-37-15-29(67-34(47)17-5-22(40(54)55)12-23(6-17)41(56)57)31(68-35(48)18-7-24(42(58)59)13-25(8-18)43(60)61)32(30(28)37)69-36(49)19-9-26(44(62)63)14-27(10-19)45(64)65/h3-14,28-32H,1-2,15H2
InChIKeyODTIIJWJLBOUAJ-UHFFFAOYSA-N
MW965.62 g/mol
LogP4.24
Rot. Bonds16

About [6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate

[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate (PubChem CID 611290) has the molecular formula C36H23N9O24 and a molecular weight of 965.62 g/mol. Its IUPAC name is [6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate
PubChem CID611290
Molecular FormulaC36H23N9O24
Molecular Weight965.62 g/mol
Exact Mass965.09
IUPAC Name[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate
SMILESO=C(OC1CN2CCC(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C2C(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C36H23N9O24/c46-33(16-3-20(38(50)51)11-21(4-16)39(52)53)66-28-1-2-37-15-29(67-34(47)17-5-22(40(54)55)12-23(6-17)41(56)57)31(68-35(48)18-7-24(42(58)59)13-25(8-18)43(60)61)32(30(28)37)69-36(49)19-9-26(44(62)63)14-27(10-19)45(64)65/h3-14,28-32H,1-2,15H2
InChIKeyODTIIJWJLBOUAJ-UHFFFAOYSA-N
XLogP4.24
TPSA453.56 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.62
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate with MolForge

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Related Compounds

[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
CID 10881426
(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158041
[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate
CID 10939228
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid
CID 142632601
[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199080
methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
CID 86853723
[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate
CID 11113382
[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate
CID 169030309
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389

Frequently Asked Questions

What is the IUPAC name of [6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate?
The IUPAC name of [6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate (CID 611290) is [6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate is O=C(OC1CN2CCC(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C2C(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate?
The InChIKey is ODTIIJWJLBOUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N9O24/c46-33(16-3-20(38(50)51)11-21(4-16)39(52)53)66-28-1-2-37-15-29(67-34(47)17-5-22(40(54)55)12-23(6-17)41(56)57)31(68-35(48)18-7-24(42(58)59)13-25(8-18)43(60)61)32(30(28)37)69-36(49)19-9-26(44(62)63)14-27(10-19)45(64)65/h3-14,28-32H,1-2,15H2.
What are the key properties of [6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate?
[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate has a molecular weight of 965.62 g/mol, XLogP of 4.24, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 611290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).