[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate

C11H10ClNO3 — CID 11310993

IUPAC[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3/c1-2-15-11(14)16-10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyOUYWMWCOHWRBJT-SNVBAGLBSA-N
MW239.66 g/mol
LogP3.08
Rot. Bonds3

About [(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate

[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate (PubChem CID 11310993) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is [(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate.

Molecular Properties

Compound Name[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate
PubChem CID11310993
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3/c1-2-15-11(14)16-10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyOUYWMWCOHWRBJT-SNVBAGLBSA-N
XLogP3.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(R)-(4-chlorophenyl)-cyanomethyl] methyl carbonate
CID 102420635
[(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11658765
[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate
CID 102577013
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate
CID 84748208
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403201
2-(4-chlorophenyl)-2-trimethylsilyloxyacetonitrile
CID 10776410

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate?
The IUPAC name of [(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate (CID 11310993) is [(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate.
What is the SMILES notation for [(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate?
The canonical SMILES for [(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate is CCOC(=O)O[C@H](C#N)c1ccc(Cl)cc1.
What is the InChIKey of [(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate?
The InChIKey is OUYWMWCOHWRBJT-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-15-11(14)16-10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3/t10-/m1/s1.
What are the key properties of [(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate?
[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate has a molecular weight of 239.66 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate is sourced from PubChem (CID 11310993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).