6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile

C14H20ClNO2Si — CID 91128332

IUPAC6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile
SMILESC[Si](C)(C)CCOCOC1=CC=C(C#N)CC(Cl)=C1
InChIInChI=1S/C14H20ClNO2Si/c1-19(2,3)7-6-17-11-18-14-5-4-12(10-16)8-13(15)9-14/h4-5,9H,6-8,11H2,1-3H3
InChIKeyUMEFLUCXCNBKQJ-UHFFFAOYSA-N
MW297.86 g/mol
LogP4.18
Rot. Bonds6

About 6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile

6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 91128332) has the molecular formula C14H20ClNO2Si and a molecular weight of 297.86 g/mol. Its IUPAC name is 6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID91128332
Molecular FormulaC14H20ClNO2Si
Molecular Weight297.86 g/mol
Exact Mass297.10
IUPAC Name6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile
SMILESC[Si](C)(C)CCOCOC1=CC=C(C#N)CC(Cl)=C1
InChIInChI=1S/C14H20ClNO2Si/c1-19(2,3)7-6-17-11-18-14-5-4-12(10-16)8-13(15)9-14/h4-5,9H,6-8,11H2,1-3H3
InChIKeyUMEFLUCXCNBKQJ-UHFFFAOYSA-N
XLogP4.18
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of 6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile (CID 91128332) is 6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for 6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for 6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile is C[Si](C)(C)CCOCOC1=CC=C(C#N)CC(Cl)=C1.
What is the InChIKey of 6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is UMEFLUCXCNBKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2Si/c1-19(2,3)7-6-17-11-18-14-5-4-12(10-16)8-13(15)9-14/h4-5,9H,6-8,11H2,1-3H3.
What are the key properties of 6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile?
6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 297.86 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-trimethylsilylethoxymethoxy)cyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 91128332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).