4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile

C16H23N3O2Si — CID 145416294

IUPAC4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCCc1c(C#N)ccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C16H23N3O2Si/c1-16(2,3)22(4,5)21-9-8-12-11(10-17)6-7-13-14(12)19-15(20)18-13/h6-7H,8-9H2,1-5H3,(H2,18,19,20)
InChIKeyFYBOABYKAIHYPH-UHFFFAOYSA-N
MW317.47 g/mol
LogP3.29
Rot. Bonds4

About 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile

4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile (PubChem CID 145416294) has the molecular formula C16H23N3O2Si and a molecular weight of 317.47 g/mol. Its IUPAC name is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile
PubChem CID145416294
Molecular FormulaC16H23N3O2Si
Molecular Weight317.47 g/mol
Exact Mass317.16
IUPAC Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCCc1c(C#N)ccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C16H23N3O2Si/c1-16(2,3)22(4,5)21-9-8-12-11(10-17)6-7-13-14(12)19-15(20)18-13/h6-7H,8-9H2,1-5H3,(H2,18,19,20)
InChIKeyFYBOABYKAIHYPH-UHFFFAOYSA-N
XLogP3.29
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile?
The IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile (CID 145416294) is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile.
What is the SMILES notation for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile?
The canonical SMILES for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile is CC(C)(C)[Si](C)(C)OCCc1c(C#N)ccc2[nH]c(=O)[nH]c12.
What is the InChIKey of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile?
The InChIKey is FYBOABYKAIHYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2Si/c1-16(2,3)22(4,5)21-9-8-12-11(10-17)6-7-13-14(12)19-15(20)18-13/h6-7H,8-9H2,1-5H3,(H2,18,19,20).
What are the key properties of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile?
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile has a molecular weight of 317.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile is sourced from PubChem (CID 145416294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).