tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane

C17H29NO5Si — CID 53392573

IUPACtert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane
SMILESCOc1ccc(OC)c(C(O[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-])c1
InChIInChI=1S/C17H29NO5Si/c1-12(18(19)20)16(23-24(7,8)17(2,3)4)14-11-13(21-5)9-10-15(14)22-6/h9-12,16H,1-8H3
InChIKeyWLAYWMFSOUAWPA-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.43
Rot. Bonds7

About tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane

tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane (PubChem CID 53392573) has the molecular formula C17H29NO5Si and a molecular weight of 355.51 g/mol. Its IUPAC name is tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane
PubChem CID53392573
Molecular FormulaC17H29NO5Si
Molecular Weight355.51 g/mol
Exact Mass355.18
IUPAC Nametert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane
SMILESCOc1ccc(OC)c(C(O[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-])c1
InChIInChI=1S/C17H29NO5Si/c1-12(18(19)20)16(23-24(7,8)17(2,3)4)14-11-13(21-5)9-10-15(14)22-6/h9-12,16H,1-8H3
InChIKeyWLAYWMFSOUAWPA-UHFFFAOYSA-N
XLogP4.43
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(1S)-1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 40516621
2-(2,5-dimethoxyphenyl)propanal
CID 596766
tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane
CID 10432023
2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene
CID 87647000
2-(1-isocyanoethyl)-1,4-dimethoxybenzene
CID 4538904
[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]azanium
CID 23238192
2-[[1-(2,5-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol
CID 69119374
1-(2,5-dimethoxyphenyl)-3-methoxy-3-methylbutan-1-ol
CID 103027520
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
tert-butyl-[[2-(chloromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-(2,5-dimethoxyphenyl)methoxy]-dimethylsilane
CID 70249923
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61087514

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane (CID 53392573) is tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane is COc1ccc(OC)c(C(O[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-])c1.
What is the InChIKey of tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane?
The InChIKey is WLAYWMFSOUAWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5Si/c1-12(18(19)20)16(23-24(7,8)17(2,3)4)14-11-13(21-5)9-10-15(14)22-6/h9-12,16H,1-8H3.
What are the key properties of tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane?
tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane has a molecular weight of 355.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane is sourced from PubChem (CID 53392573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).