3,5-dinitrobenzamide;triethoxy(propyl)silane

C16H27N3O8Si — CID 158915248

IUPAC3,5-dinitrobenzamide;triethoxy(propyl)silane
SMILESCCC[Si](OCC)(OCC)OCC.NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H22O3Si.C7H5N3O5/c1-5-9-13(10-6-2,11-7-3)12-8-4;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h5-9H2,1-4H3;1-3H,(H2,8,11)
InChIKeyJHDMNJMPGIZCCR-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.05
Rot. Bonds11

About 3,5-dinitrobenzamide;triethoxy(propyl)silane

3,5-dinitrobenzamide;triethoxy(propyl)silane (PubChem CID 158915248) has the molecular formula C16H27N3O8Si and a molecular weight of 417.49 g/mol. Its IUPAC name is 3,5-dinitrobenzamide;triethoxy(propyl)silane.

Molecular Properties

Compound Name3,5-dinitrobenzamide;triethoxy(propyl)silane
PubChem CID158915248
Molecular FormulaC16H27N3O8Si
Molecular Weight417.49 g/mol
Exact Mass417.16
IUPAC Name3,5-dinitrobenzamide;triethoxy(propyl)silane
SMILESCCC[Si](OCC)(OCC)OCC.NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H22O3Si.C7H5N3O5/c1-5-9-13(10-6-2,11-7-3)12-8-4;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h5-9H2,1-4H3;1-3H,(H2,8,11)
InChIKeyJHDMNJMPGIZCCR-UHFFFAOYSA-N
XLogP3.05
TPSA157.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002
3,5-dinitrobenzamide;hydrochloride
CID 172864761
3,5-dinitro-N-propyl-N-triethoxysilylbenzamide
CID 87259604
(3-carbamoyl-5-nitrophenyl) acetate
CID 165120816
3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 170830962
3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 171860886
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate
CID 171867059
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium
CID 7072769
methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate
CID 170470353
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzamide;triethoxy(propyl)silane?
The IUPAC name of 3,5-dinitrobenzamide;triethoxy(propyl)silane (CID 158915248) is 3,5-dinitrobenzamide;triethoxy(propyl)silane.
What is the SMILES notation for 3,5-dinitrobenzamide;triethoxy(propyl)silane?
The canonical SMILES for 3,5-dinitrobenzamide;triethoxy(propyl)silane is CCC[Si](OCC)(OCC)OCC.NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitrobenzamide;triethoxy(propyl)silane?
The InChIKey is JHDMNJMPGIZCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22O3Si.C7H5N3O5/c1-5-9-13(10-6-2,11-7-3)12-8-4;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h5-9H2,1-4H3;1-3H,(H2,8,11).
What are the key properties of 3,5-dinitrobenzamide;triethoxy(propyl)silane?
3,5-dinitrobenzamide;triethoxy(propyl)silane has a molecular weight of 417.49 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzamide;triethoxy(propyl)silane is sourced from PubChem (CID 158915248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).