2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile

C21H32ClN3O5Si — CID 163219801

IUPAC2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile
SMILESC[Si](C)(C)CCOCOCCOCC1CCCCN1c1cc(Cl)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C21H32ClN3O5Si/c1-31(2,3)11-10-30-16-29-9-8-28-15-18-6-4-5-7-24(18)20-13-19(22)17(14-23)12-21(20)25(26)27/h12-13,18H,4-11,15-16H2,1-3H3
InChIKeySMJUASUKVGVSDT-UHFFFAOYSA-N
MW470.04 g/mol
LogP4.82
Rot. Bonds12

About 2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile

2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile (PubChem CID 163219801) has the molecular formula C21H32ClN3O5Si and a molecular weight of 470.04 g/mol. Its IUPAC name is 2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile
PubChem CID163219801
Molecular FormulaC21H32ClN3O5Si
Molecular Weight470.04 g/mol
Exact Mass469.18
IUPAC Name2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile
SMILESC[Si](C)(C)CCOCOCCOCC1CCCCN1c1cc(Cl)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C21H32ClN3O5Si/c1-31(2,3)11-10-30-16-29-9-8-28-15-18-6-4-5-7-24(18)20-13-19(22)17(14-23)12-21(20)25(26)27/h12-13,18H,4-11,15-16H2,1-3H3
InChIKeySMJUASUKVGVSDT-UHFFFAOYSA-N
XLogP4.82
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile (CID 163219801) is 2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile is C[Si](C)(C)CCOCOCCOCC1CCCCN1c1cc(Cl)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile?
The InChIKey is SMJUASUKVGVSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O5Si/c1-31(2,3)11-10-30-16-29-9-8-28-15-18-6-4-5-7-24(18)20-13-19(22)17(14-23)12-21(20)25(26)27/h12-13,18H,4-11,15-16H2,1-3H3.
What are the key properties of 2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile?
2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile has a molecular weight of 470.04 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 163219801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).