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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Related Compounds

3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]benzonitrile
CID 69026897
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-fluoro-1H-indole-2-carboxylic acid
CID 70285360
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-1H-pyrrol-2-ol
CID 91459438
2-bromo-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluorobenzonitrile
CID 168990714
2-(5-bromo-1H-indol-2-yl)ethoxy-tert-butyl-dimethylsilane
CID 71285327
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
8-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-7-chloro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 172734959
4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile
CID 150527966
tert-butyl-dimethyl-[2-(5-methylsulfanyl-1H-indol-2-yl)ethoxy]silane
CID 139789073
4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395018
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]thiophene-2-carboxylic acid
CID 18629051
3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonitrile
CID 45123455

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).