3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile

C16H24N2O3Si — CID 141261339

IUPAC3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile
SMILESCC(C)(C)C[Si](C)(C)OC(CC#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3Si/c1-16(2,3)12-22(4,5)21-15(9-10-17)13-7-6-8-14(11-13)18(19)20/h6-8,11,15H,9,12H2,1-5H3
InChIKeyQGEZHZLTVIUNMM-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.82
Rot. Bonds6

About 3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile

3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile (PubChem CID 141261339) has the molecular formula C16H24N2O3Si and a molecular weight of 320.47 g/mol. Its IUPAC name is 3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile
PubChem CID141261339
Molecular FormulaC16H24N2O3Si
Molecular Weight320.47 g/mol
Exact Mass320.16
IUPAC Name3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile
SMILESCC(C)(C)C[Si](C)(C)OC(CC#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3Si/c1-16(2,3)12-22(4,5)21-15(9-10-17)13-7-6-8-14(11-13)18(19)20/h6-8,11,15H,9,12H2,1-5H3
InChIKeyQGEZHZLTVIUNMM-UHFFFAOYSA-N
XLogP4.82
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
CID 43731079
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine
CID 43731162
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
[2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
CID 87787300
7-hydroxy-7-(3-nitrophenyl)heptanenitrile
CID 134903273
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile?
The IUPAC name of 3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile (CID 141261339) is 3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile.
What is the SMILES notation for 3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile?
The canonical SMILES for 3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile is CC(C)(C)C[Si](C)(C)OC(CC#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile?
The InChIKey is QGEZHZLTVIUNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3Si/c1-16(2,3)12-22(4,5)21-15(9-10-17)13-7-6-8-14(11-13)18(19)20/h6-8,11,15H,9,12H2,1-5H3.
What are the key properties of 3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile?
3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile has a molecular weight of 320.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-3-(3-nitrophenyl)propanenitrile is sourced from PubChem (CID 141261339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).