3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile

C13H18N2O3Si — CID 11208204

IUPAC3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile
SMILESCC([N+](=O)[O-])C(C#N)(O[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C13H18N2O3Si/c1-11(15(16)17)13(10-14,18-19(2,3)4)12-8-6-5-7-9-12/h5-9,11H,1-4H3
InChIKeyYKJGHSSLBJEJPX-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.92
Rot. Bonds5

About 3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile

3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile (PubChem CID 11208204) has the molecular formula C13H18N2O3Si and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile.

Molecular Properties

Compound Name3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile
PubChem CID11208204
Molecular FormulaC13H18N2O3Si
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile
SMILESCC([N+](=O)[O-])C(C#N)(O[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C13H18N2O3Si/c1-11(15(16)17)13(10-14,18-19(2,3)4)12-8-6-5-7-9-12/h5-9,11H,1-4H3
InChIKeyYKJGHSSLBJEJPX-UHFFFAOYSA-N
XLogP2.92
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.92
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

(2R)-4-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile
CID 101099109
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
3-hydroxy-2-phenyl-2-trimethylsilyloxypropanenitrile
CID 101209370
(2S)-4-methoxy-2-phenyl-2-trimethylsilyloxybutanenitrile
CID 125466010
methyl (2R)-2-cyano-2-phenyl-2-trimethylsilyloxyacetate
CID 45379026
(2R)-3-ethoxy-2-phenyl-2-trimethylsilyloxypropanenitrile
CID 125466185
trimethyl(trityloxy)silane
CID 11067560
(2R)-2-phenyl-2-trimethylsilyloxynonanenitrile
CID 129403873
trimethyl-[(2R,3S)-3-phenyl-2-trimethylsilyloxyhex-5-en-3-yl]oxysilane
CID 12066571
(3S,4S)-3-hydroxy-5-methyl-2,2-diphenyl-4-trimethylsilyloxyhexanenitrile
CID 71818171
(2S)-2-methyl-3-phenyl-2-trimethylsilyloxypropanenitrile
CID 12024907
(2S)-2-(1-adamantyl)-2-phenyl-2-trimethylsilyloxyacetonitrile
CID 99770712

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile?
The IUPAC name of 3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile (CID 11208204) is 3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile.
What is the SMILES notation for 3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile?
The canonical SMILES for 3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile is CC([N+](=O)[O-])C(C#N)(O[Si](C)(C)C)c1ccccc1.
What is the InChIKey of 3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile?
The InChIKey is YKJGHSSLBJEJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3Si/c1-11(15(16)17)13(10-14,18-19(2,3)4)12-8-6-5-7-9-12/h5-9,11H,1-4H3.
What are the key properties of 3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile?
3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile has a molecular weight of 278.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile is sourced from PubChem (CID 11208204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).