2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile

C12H18ClNOSi — CID 157176273

IUPAC2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile
SMILESCC1=CC=C(C(C)(C#N)O[Si](C)(C)CCl)C1
InChIInChI=1S/C12H18ClNOSi/c1-10-5-6-11(7-10)12(2,8-14)15-16(3,4)9-13/h5-6H,7,9H2,1-4H3
InChIKeyAOAQUKKAETYRQJ-UHFFFAOYSA-N
MW255.82 g/mol
LogP3.54
Rot. Bonds4

About 2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile

2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile (PubChem CID 157176273) has the molecular formula C12H18ClNOSi and a molecular weight of 255.82 g/mol. Its IUPAC name is 2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile.

Molecular Properties

Compound Name2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile
PubChem CID157176273
Molecular FormulaC12H18ClNOSi
Molecular Weight255.82 g/mol
Exact Mass255.08
IUPAC Name2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile
SMILESCC1=CC=C(C(C)(C#N)O[Si](C)(C)CCl)C1
InChIInChI=1S/C12H18ClNOSi/c1-10-5-6-11(7-10)12(2,8-14)15-16(3,4)9-13/h5-6H,7,9H2,1-4H3
InChIKeyAOAQUKKAETYRQJ-UHFFFAOYSA-N
XLogP3.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.82
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclopenta-1,3-dien-1-yl-2-trimethylsilyloxybutanenitrile
CID 101254329
2-Cyclopenta-1,3-dien-1-yl-2-trimethylsilyloxypentanenitrile
CID 101254330
2-Cyclopenta-1,3-dien-1-yl-3-methyl-2-trimethylsilyloxybutanenitrile
CID 101254331
2-Cyclopenta-1,3-dien-1-yl-2-trimethylsilyloxypropanenitrile
CID 101254333
2,2-Di(cyclopenta-1,3-dien-1-yl)-2-trimethylsilyloxyacetonitrile
CID 101254335
(1S)-3-methyl-1-trimethylsilyloxycyclopent-2-ene-1-carbonitrile
CID 129410897
(1R)-3-methyl-1-trimethylsilyloxycyclopent-2-ene-1-carbonitrile
CID 129410898
2-[Chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile
CID 159841476
(2S)-2-[chloromethyl(dimethyl)silyl]oxy-2,6-dimethylhept-5-enenitrile
CID 177631811

Frequently Asked Questions

What is the IUPAC name of 2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile?
The IUPAC name of 2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile (CID 157176273) is 2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile.
What is the SMILES notation for 2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile?
The canonical SMILES for 2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile is CC1=CC=C(C(C)(C#N)O[Si](C)(C)CCl)C1.
What is the InChIKey of 2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile?
The InChIKey is AOAQUKKAETYRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOSi/c1-10-5-6-11(7-10)12(2,8-14)15-16(3,4)9-13/h5-6H,7,9H2,1-4H3.
What are the key properties of 2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile?
2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile has a molecular weight of 255.82 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)propanenitrile is sourced from PubChem (CID 157176273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).