tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane

C15H25N3O3Si — CID 25232711

IUPACtert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane
SMILESC=Cc1ncc([N+](=O)[O-])n1C[C@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H25N3O3Si/c1-8-12(21-22(6,7)15(3,4)5)11-17-13(9-2)16-10-14(17)18(19)20/h8-10,12H,1-2,11H2,3-7H3/t12-/m0/s1
InChIKeySEPGDMBRGILOCI-LBPRGKRZSA-N
MW323.47 g/mol
LogP4.01
Rot. Bonds7

About tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane

tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane (PubChem CID 25232711) has the molecular formula C15H25N3O3Si and a molecular weight of 323.47 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane
PubChem CID25232711
Molecular FormulaC15H25N3O3Si
Molecular Weight323.47 g/mol
Exact Mass323.17
IUPAC Nametert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane
SMILESC=Cc1ncc([N+](=O)[O-])n1C[C@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H25N3O3Si/c1-8-12(21-22(6,7)15(3,4)5)11-17-13(9-2)16-10-14(17)18(19)20/h8-10,12H,1-2,11H2,3-7H3/t12-/m0/s1
InChIKeySEPGDMBRGILOCI-LBPRGKRZSA-N
XLogP4.01
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane (CID 25232711) is tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane is C=Cc1ncc([N+](=O)[O-])n1C[C@H](C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane?
The InChIKey is SEPGDMBRGILOCI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3O3Si/c1-8-12(21-22(6,7)15(3,4)5)11-17-13(9-2)16-10-14(17)18(19)20/h8-10,12H,1-2,11H2,3-7H3/t12-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane has a molecular weight of 323.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 25232711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).