[(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate

C11H10ClNO3 — CID 11658765

IUPAC[(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C#N)c1ccccc1Cl
InChIInChI=1S/C11H10ClNO3/c1-2-15-11(14)16-10(7-13)8-5-3-4-6-9(8)12/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyKIORNGBIYCYFRL-SNVBAGLBSA-N
MW239.66 g/mol
LogP3.08
Rot. Bonds3

About [(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate

[(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate (PubChem CID 11658765) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is [(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate.

Molecular Properties

Compound Name[(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate
PubChem CID11658765
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name[(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C#N)c1ccccc1Cl
InChIInChI=1S/C11H10ClNO3/c1-2-15-11(14)16-10(7-13)8-5-3-4-6-9(8)12/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyKIORNGBIYCYFRL-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

[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11310993
ethyl [2,2,2-trichloro-1-(2-chlorophenyl)ethyl] carbonate
CID 121224519
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate
CID 102577013
[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium
CID 8812554
2-(2,3-dichlorophenyl)-2-ethoxyacetonitrile
CID 66071304
ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate
CID 134821921
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
ethyl 3-acetyloxy-3-(2-chlorophenyl)-2-phenylpropanoate
CID 139713807
ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722964

Frequently Asked Questions

What is the IUPAC name of [(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate?
The IUPAC name of [(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate (CID 11658765) is [(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate.
What is the SMILES notation for [(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate?
The canonical SMILES for [(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate is CCOC(=O)O[C@H](C#N)c1ccccc1Cl.
What is the InChIKey of [(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate?
The InChIKey is KIORNGBIYCYFRL-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-15-11(14)16-10(7-13)8-5-3-4-6-9(8)12/h3-6,10H,2H2,1H3/t10-/m1/s1.
What are the key properties of [(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate?
[(S)-(2-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)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate is sourced from PubChem (CID 11658765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).