3,5-dinitro-N-propyl-N-triethoxysilylbenzamide

C16H25N3O8Si — CID 87259604

IUPAC3,5-dinitro-N-propyl-N-triethoxysilylbenzamide
SMILESCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[Si](OCC)(OCC)OCC
InChIInChI=1S/C16H25N3O8Si/c1-5-9-17(28(25-6-2,26-7-3)27-8-4)16(20)13-10-14(18(21)22)12-15(11-13)19(23)24/h10-12H,5-9H2,1-4H3
InChIKeyZFJKNCDDXQHYIO-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.90
Rot. Bonds12

About 3,5-dinitro-N-propyl-N-triethoxysilylbenzamide

3,5-dinitro-N-propyl-N-triethoxysilylbenzamide (PubChem CID 87259604) has the molecular formula C16H25N3O8Si and a molecular weight of 415.48 g/mol. Its IUPAC name is 3,5-dinitro-N-propyl-N-triethoxysilylbenzamide.

Molecular Properties

Compound Name3,5-dinitro-N-propyl-N-triethoxysilylbenzamide
PubChem CID87259604
Molecular FormulaC16H25N3O8Si
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name3,5-dinitro-N-propyl-N-triethoxysilylbenzamide
SMILESCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[Si](OCC)(OCC)OCC
InChIInChI=1S/C16H25N3O8Si/c1-5-9-17(28(25-6-2,26-7-3)27-8-4)16(20)13-10-14(18(21)22)12-15(11-13)19(23)24/h10-12H,5-9H2,1-4H3
InChIKeyZFJKNCDDXQHYIO-UHFFFAOYSA-N
XLogP2.90
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
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

3,5-dinitrobenzamide;triethoxy(propyl)silane
CID 158915248
3-amino-N-ethyl-5-nitro-N-propylbenzamide
CID 143923071
3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
CID 87793429
N-methyl-5-nitro-N-propylpyridine-3-carboxamide
CID 21405431
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158645536
N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide
CID 3422148
N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide
CID 65373486
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid
CID 161304208
3-hydroxy-N,N-dimethyl-5-nitrobenzamide
CID 124705788
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-propyl-N-triethoxysilylbenzamide?
The IUPAC name of 3,5-dinitro-N-propyl-N-triethoxysilylbenzamide (CID 87259604) is 3,5-dinitro-N-propyl-N-triethoxysilylbenzamide.
What is the SMILES notation for 3,5-dinitro-N-propyl-N-triethoxysilylbenzamide?
The canonical SMILES for 3,5-dinitro-N-propyl-N-triethoxysilylbenzamide is CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[Si](OCC)(OCC)OCC.
What is the InChIKey of 3,5-dinitro-N-propyl-N-triethoxysilylbenzamide?
The InChIKey is ZFJKNCDDXQHYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O8Si/c1-5-9-17(28(25-6-2,26-7-3)27-8-4)16(20)13-10-14(18(21)22)12-15(11-13)19(23)24/h10-12H,5-9H2,1-4H3.
What are the key properties of 3,5-dinitro-N-propyl-N-triethoxysilylbenzamide?
3,5-dinitro-N-propyl-N-triethoxysilylbenzamide has a molecular weight of 415.48 g/mol, XLogP of 2.90, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-propyl-N-triethoxysilylbenzamide is sourced from PubChem (CID 87259604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).