[2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate

C22H14N4O12Te — CID 12058365

IUPAC[2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate
SMILESO=C(O[Te]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)Cc2ccccc2C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H14N4O12Te/c27-21(15-5-17(23(29)30)9-18(6-15)24(31)32)37-39(11-13-3-1-2-4-14(13)12-39)38-22(28)16-7-19(25(33)34)10-20(8-16)26(35)36/h1-10H,11-12H2
InChIKeyRJISMCDJQCCOEG-UHFFFAOYSA-N
MW653.97 g/mol
LogP3.65
Rot. Bonds8

About [2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate

[2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate (PubChem CID 12058365) has the molecular formula C22H14N4O12Te and a molecular weight of 653.97 g/mol. Its IUPAC name is [2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate
PubChem CID12058365
Molecular FormulaC22H14N4O12Te
Molecular Weight653.97 g/mol
Exact Mass655.97
IUPAC Name[2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate
SMILESO=C(O[Te]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)Cc2ccccc2C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H14N4O12Te/c27-21(15-5-17(23(29)30)9-18(6-15)24(31)32)37-39(11-13-3-1-2-4-14(13)12-39)38-22(28)16-7-19(25(33)34)10-20(8-16)26(35)36/h1-10H,11-12H2
InChIKeyRJISMCDJQCCOEG-UHFFFAOYSA-N
XLogP3.65
TPSA225.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.97
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxybenzoyl) 3,5-dinitrobenzoate
CID 88841361
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate
CID 90487357
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 6241136
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
3,5-dinitro-N'-phenylbenzohydrazide
CID 78774569
[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088119
[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088117
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate
CID 16959263
[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
CID 3009586

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate?
The IUPAC name of [2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate (CID 12058365) is [2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate is O=C(O[Te]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)Cc2ccccc2C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate?
The InChIKey is RJISMCDJQCCOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O12Te/c27-21(15-5-17(23(29)30)9-18(6-15)24(31)32)37-39(11-13-3-1-2-4-14(13)12-39)38-22(28)16-7-19(25(33)34)10-20(8-16)26(35)36/h1-10H,11-12H2.
What are the key properties of [2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate?
[2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate has a molecular weight of 653.97 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dinitrobenzoyl)oxy-1,3-dihydro-2-benzotellurophen-2-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 12058365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).